N-[(2-acetyl-4-methoxyphenyl)methyl]-2-oxoacetamide;(Z)-3-cyclopropylimino-2-[4-(1-methylcyclopropyl)naphthalen-2-yl]prop-1-en-1-amine;ethane;3-fluorohexane;2-(methylamino)acetonitrile

C43H60FN5O4 — CID 171822333

IUPACN-[(2-acetyl-4-methoxyphenyl)methyl]-2-oxoacetamide;(Z)-3-cyclopropylimino-2-[4-(1-methylcyclopropyl)naphthalen-2-yl]prop-1-en-1-amine;ethane;3-fluorohexane;2-(methylamino)acetonitrile
SMILESCC.CC1(c2cc(C(=C/N)/C=N/C3CC3)cc3ccccc23)CC1.CCCC(F)CC.CNCC#N.COc1ccc(CNC(=O)C=O)c(C(C)=O)c1
InChIInChI=1S/C20H22N2.C12H13NO4.C6H13F.C3H6N2.C2H6/c1-20(8-9-20)19-11-15(10-14-4-2-3-5-18(14)19)16(12-21)13-22-17-6-7-17;1-8(15)11-5-10(17-2)4-3-9(11)6-13-12(16)7-14;1-3-5-6(7)4-2;1-5-3-2-4;1-2/h2-5,10-13,17H,6-9,21H2,1H3;3-5,7H,6H2,1-2H3,(H,13,16);6H,3-5H2,1-2H3;5H,3H2,1H3;1-2H3/b16-12+,22-13+;;;;
InChIKeyIZJVFCQQNCPYFA-XDKHXTLQSA-N
MW729.98 g/mol
LogP8.43
Rot. Bonds13

About N-[(2-acetyl-4-methoxyphenyl)methyl]-2-oxoacetamide;(Z)-3-cyclopropylimino-2-[4-(1-methylcyclopropyl)naphthalen-2-yl]prop-1-en-1-amine;ethane;3-fluorohexane;2-(methylamino)acetonitrile

N-[(2-acetyl-4-methoxyphenyl)methyl]-2-oxoacetamide;(Z)-3-cyclopropylimino-2-[4-(1-methylcyclopropyl)naphthalen-2-yl]prop-1-en-1-amine;ethane;3-fluorohexane;2-(methylamino)acetonitrile (PubChem CID 171822333) has the molecular formula C43H60FN5O4 and a molecular weight of 729.98 g/mol. Its IUPAC name is N-[(2-acetyl-4-methoxyphenyl)methyl]-2-oxoacetamide;(Z)-3-cyclopropylimino-2-[4-(1-methylcyclopropyl)naphthalen-2-yl]prop-1-en-1-amine;ethane;3-fluorohexane;2-(methylamino)acetonitrile.

Molecular Properties

Compound NameN-[(2-acetyl-4-methoxyphenyl)methyl]-2-oxoacetamide;(Z)-3-cyclopropylimino-2-[4-(1-methylcyclopropyl)naphthalen-2-yl]prop-1-en-1-amine;ethane;3-fluorohexane;2-(methylamino)acetonitrile
PubChem CID171822333
Molecular FormulaC43H60FN5O4
Molecular Weight729.98 g/mol
Exact Mass729.46
IUPAC NameN-[(2-acetyl-4-methoxyphenyl)methyl]-2-oxoacetamide;(Z)-3-cyclopropylimino-2-[4-(1-methylcyclopropyl)naphthalen-2-yl]prop-1-en-1-amine;ethane;3-fluorohexane;2-(methylamino)acetonitrile
SMILESCC.CC1(c2cc(C(=C/N)/C=N/C3CC3)cc3ccccc23)CC1.CCCC(F)CC.CNCC#N.COc1ccc(CNC(=O)C=O)c(C(C)=O)c1
InChIInChI=1S/C20H22N2.C12H13NO4.C6H13F.C3H6N2.C2H6/c1-20(8-9-20)19-11-15(10-14-4-2-3-5-18(14)19)16(12-21)13-22-17-6-7-17;1-8(15)11-5-10(17-2)4-3-9(11)6-13-12(16)7-14;1-3-5-6(7)4-2;1-5-3-2-4;1-2/h2-5,10-13,17H,6-9,21H2,1H3;3-5,7H,6H2,1-2H3,(H,13,16);6H,3-5H2,1-2H3;5H,3H2,1H3;1-2H3/b16-12+,22-13+;;;;
InChIKeyIZJVFCQQNCPYFA-XDKHXTLQSA-N
XLogP8.43
TPSA146.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.98
LogP ≤ 58.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[[2-[[1-[3-[(Z,3E)-1-amino-3-(1-fluoroethylimino)prop-1-en-2-yl]naphthalen-1-yl]cyclopropyl]carbamothioyl]phenyl]methyl]-2-oxoacetamide;2-(methylamino)acetonitrile
CID 171822362
N-(cyanomethyl)-N'-[[2-[[1-[3-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]naphthalen-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]oxamide;methanethiol
CID 171821755
N-(cyanomethyl)-6-[[(1Z,3Z)-3-[(2-cyclobutyl-4-methoxyphenyl)methylamino]-1-[(E)-1,1-difluoropropan-2-ylideneamino]-4-methylhexa-1,3-dienyl]amino]-4-(methylamino)pyridine-3-carboxamide
CID 169247310
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3,3-difluoropyrrolidin-1-yl)-2-(3-methoxyphenyl)propanamide
CID 91403197
(E)-N-[[2-(hydroxymethyl)phenyl]methyl]-3-(4-methoxyphenyl)but-2-enamide
CID 111788938
1-[4-methoxy-2-[(E)-1-methoxypent-1-enyl]phenyl]ethanone
CID 166812521
N-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]-N'-ethenyl-N-methylmethanimidamide;ethane;1-(2-ethyl-5-methoxyphenyl)ethanone
CID 143990887
1-[5-methoxy-2-[1-(3-propan-2-yl-2,3-dihydroindol-1-yl)propan-2-ylideneamino]phenyl]ethanone
CID 166782167
N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-4-(methylamino)butanamide;hydrochloride
CID 119802521
5-[(Z)-3-amino-2-[(4-oxocyclohexyl)iminomethyl]prop-2-enyl]-8-[(4-methoxyphenyl)methylamino]naphthalene-1-carbaldehyde
CID 155710776
2-cyano-N-[(3-methoxyphenyl)methyl]acetamide
CID 55134556
N-[8-[(2,4-dimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-1-carboxamide
CID 45144915

Frequently Asked Questions

What is the IUPAC name of N-[(2-acetyl-4-methoxyphenyl)methyl]-2-oxoacetamide;(Z)-3-cyclopropylimino-2-[4-(1-methylcyclopropyl)naphthalen-2-yl]prop-1-en-1-amine;ethane;3-fluorohexane;2-(methylamino)acetonitrile?
The IUPAC name of N-[(2-acetyl-4-methoxyphenyl)methyl]-2-oxoacetamide;(Z)-3-cyclopropylimino-2-[4-(1-methylcyclopropyl)naphthalen-2-yl]prop-1-en-1-amine;ethane;3-fluorohexane;2-(methylamino)acetonitrile (CID 171822333) is N-[(2-acetyl-4-methoxyphenyl)methyl]-2-oxoacetamide;(Z)-3-cyclopropylimino-2-[4-(1-methylcyclopropyl)naphthalen-2-yl]prop-1-en-1-amine;ethane;3-fluorohexane;2-(methylamino)acetonitrile.
What is the SMILES notation for N-[(2-acetyl-4-methoxyphenyl)methyl]-2-oxoacetamide;(Z)-3-cyclopropylimino-2-[4-(1-methylcyclopropyl)naphthalen-2-yl]prop-1-en-1-amine;ethane;3-fluorohexane;2-(methylamino)acetonitrile?
The canonical SMILES for N-[(2-acetyl-4-methoxyphenyl)methyl]-2-oxoacetamide;(Z)-3-cyclopropylimino-2-[4-(1-methylcyclopropyl)naphthalen-2-yl]prop-1-en-1-amine;ethane;3-fluorohexane;2-(methylamino)acetonitrile is CC.CC1(c2cc(C(=C/N)/C=N/C3CC3)cc3ccccc23)CC1.CCCC(F)CC.CNCC#N.COc1ccc(CNC(=O)C=O)c(C(C)=O)c1.
What is the InChIKey of N-[(2-acetyl-4-methoxyphenyl)methyl]-2-oxoacetamide;(Z)-3-cyclopropylimino-2-[4-(1-methylcyclopropyl)naphthalen-2-yl]prop-1-en-1-amine;ethane;3-fluorohexane;2-(methylamino)acetonitrile?
The InChIKey is IZJVFCQQNCPYFA-XDKHXTLQSA-N. The full InChI is InChI=1S/C20H22N2.C12H13NO4.C6H13F.C3H6N2.C2H6/c1-20(8-9-20)19-11-15(10-14-4-2-3-5-18(14)19)16(12-21)13-22-17-6-7-17;1-8(15)11-5-10(17-2)4-3-9(11)6-13-12(16)7-14;1-3-5-6(7)4-2;1-5-3-2-4;1-2/h2-5,10-13,17H,6-9,21H2,1H3;3-5,7H,6H2,1-2H3,(H,13,16);6H,3-5H2,1-2H3;5H,3H2,1H3;1-2H3/b16-12+,22-13+;;;;.
What are the key properties of N-[(2-acetyl-4-methoxyphenyl)methyl]-2-oxoacetamide;(Z)-3-cyclopropylimino-2-[4-(1-methylcyclopropyl)naphthalen-2-yl]prop-1-en-1-amine;ethane;3-fluorohexane;2-(methylamino)acetonitrile?
N-[(2-acetyl-4-methoxyphenyl)methyl]-2-oxoacetamide;(Z)-3-cyclopropylimino-2-[4-(1-methylcyclopropyl)naphthalen-2-yl]prop-1-en-1-amine;ethane;3-fluorohexane;2-(methylamino)acetonitrile has a molecular weight of 729.98 g/mol, XLogP of 8.43, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-acetyl-4-methoxyphenyl)methyl]-2-oxoacetamide;(Z)-3-cyclopropylimino-2-[4-(1-methylcyclopropyl)naphthalen-2-yl]prop-1-en-1-amine;ethane;3-fluorohexane;2-(methylamino)acetonitrile is sourced from PubChem (CID 171822333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).