2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;2-(phosphonomethylamino)acetic acid

C61H71Cl3FN8O18PS2 — CID 173262566

IUPAC2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;2-(phosphonomethylamino)acetic acid
SMILESC#CCN1C(=O)COc2cc(F)c(/N=c3\snc4n3CC(C)(C)C4)cc21.CC1COc2ccccc2N1C(=O)C(Cl)Cl.CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C18H17FN4O2S.C15H22ClNO2.C14H13NO7S.C11H11Cl2NO2.C3H8NO5P/c1-4-5-22-13-7-12(11(19)6-14(13)25-9-16(22)24)20-17-23-10-18(2,3)8-15(23)21-26-17;1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13;5-3(6)1-4-2-10(7,8)9/h1,6-7H,5,8-10H2,2-3H3;6-8,12H,5,9-10H2,1-4H3;5-7,13H,2-4H2,1H3;2-5,7,10H,6H2,1H3;4H,1-2H2,(H,5,6)(H2,7,8,9)/b20-17-;;;;
InChIKeyPOWVANXGPQCIBA-DULLEGPOSA-N
MW1424.74 g/mol
LogP7.94
Rot. Bonds17

About 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;2-(phosphonomethylamino)acetic acid

2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;2-(phosphonomethylamino)acetic acid (PubChem CID 173262566) has the molecular formula C61H71Cl3FN8O18PS2 and a molecular weight of 1424.74 g/mol. Its IUPAC name is 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;2-(phosphonomethylamino)acetic acid.

Molecular Properties

Compound Name2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;2-(phosphonomethylamino)acetic acid
PubChem CID173262566
Molecular FormulaC61H71Cl3FN8O18PS2
Molecular Weight1424.74 g/mol
Exact Mass1422.31
IUPAC Name2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;2-(phosphonomethylamino)acetic acid
SMILESC#CCN1C(=O)COc2cc(F)c(/N=c3\snc4n3CC(C)(C)C4)cc21.CC1COc2ccccc2N1C(=O)C(Cl)Cl.CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C18H17FN4O2S.C15H22ClNO2.C14H13NO7S.C11H11Cl2NO2.C3H8NO5P/c1-4-5-22-13-7-12(11(19)6-14(13)25-9-16(22)24)20-17-23-10-18(2,3)8-15(23)21-26-17;1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13;5-3(6)1-4-2-10(7,8)9/h1,6-7H,5,8-10H2,2-3H3;6-8,12H,5,9-10H2,1-4H3;5-7,13H,2-4H2,1H3;2-5,7,10H,6H2,1H3;4H,1-2H2,(H,5,6)(H2,7,8,9)/b20-17-;;;;
InChIKeyPOWVANXGPQCIBA-DULLEGPOSA-N
XLogP7.94
TPSA354.15 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001424.74
LogP ≤ 57.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;2-(phosphonomethylamino)acetic acid
CID 173260147
(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium
CID 173261509
(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium
CID 173262306
(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione;trimethylsulfanium
CID 173260034
2-chloro-N-(2-ethyl-6-methylphenyl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione
CID 11657386
(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium
CID 173262476
3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid
CID 173262506
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione
CID 173260073
(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium
CID 173262713
2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate
CID 173259789
2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid
CID 173260299
(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;propan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate;trimethylsulfanium
CID 173260723

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;2-(phosphonomethylamino)acetic acid?
The IUPAC name of 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;2-(phosphonomethylamino)acetic acid (CID 173262566) is 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;2-(phosphonomethylamino)acetic acid.
What is the SMILES notation for 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;2-(phosphonomethylamino)acetic acid?
The canonical SMILES for 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;2-(phosphonomethylamino)acetic acid is C#CCN1C(=O)COc2cc(F)c(/N=c3\snc4n3CC(C)(C)C4)cc21.CC1COc2ccccc2N1C(=O)C(Cl)Cl.CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1.O=C(O)CNCP(=O)(O)O.
What is the InChIKey of 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;2-(phosphonomethylamino)acetic acid?
The InChIKey is POWVANXGPQCIBA-DULLEGPOSA-N. The full InChI is InChI=1S/C18H17FN4O2S.C15H22ClNO2.C14H13NO7S.C11H11Cl2NO2.C3H8NO5P/c1-4-5-22-13-7-12(11(19)6-14(13)25-9-16(22)24)20-17-23-10-18(2,3)8-15(23)21-26-17;1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13;5-3(6)1-4-2-10(7,8)9/h1,6-7H,5,8-10H2,2-3H3;6-8,12H,5,9-10H2,1-4H3;5-7,13H,2-4H2,1H3;2-5,7,10H,6H2,1H3;4H,1-2H2,(H,5,6)(H2,7,8,9)/b20-17-;;;;.
What are the key properties of 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;2-(phosphonomethylamino)acetic acid?
2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;2-(phosphonomethylamino)acetic acid has a molecular weight of 1424.74 g/mol, XLogP of 7.94, 17 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;6-[(6,6-dimethyl-5,7-dihydropyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;2-(phosphonomethylamino)acetic acid is sourced from PubChem (CID 173262566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).