N'-[4-[2-(2-chloro-5-fluoro-N-methylanilino)acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

C21H25ClFN3O — CID 135362603

IUPACN'-[4-[2-(2-chloro-5-fluoro-N-methylanilino)acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(C(=O)CN(C)c2cc(F)ccc2Cl)cc1C
InChIInChI=1S/C21H25ClFN3O/c1-6-25(4)13-24-19-10-14(2)17(9-15(19)3)21(27)12-26(5)20-11-16(23)7-8-18(20)22/h7-11,13H,6,12H2,1-5H3/b24-13+
InChIKeyYDOFEOCRPGKUAR-ZMOGYAJESA-N
MW389.90 g/mol
LogP5.03
Rot. Bonds7

About N'-[4-[2-(2-chloro-5-fluoro-N-methylanilino)acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[4-[2-(2-chloro-5-fluoro-N-methylanilino)acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 135362603) has the molecular formula C21H25ClFN3O and a molecular weight of 389.90 g/mol. Its IUPAC name is N'-[4-[2-(2-chloro-5-fluoro-N-methylanilino)acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[2-(2-chloro-5-fluoro-N-methylanilino)acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID135362603
Molecular FormulaC21H25ClFN3O
Molecular Weight389.90 g/mol
Exact Mass389.17
IUPAC NameN'-[4-[2-(2-chloro-5-fluoro-N-methylanilino)acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(C(=O)CN(C)c2cc(F)ccc2Cl)cc1C
InChIInChI=1S/C21H25ClFN3O/c1-6-25(4)13-24-19-10-14(2)17(9-15(19)3)21(27)12-26(5)20-11-16(23)7-8-18(20)22/h7-11,13H,6,12H2,1-5H3/b24-13+
InChIKeyYDOFEOCRPGKUAR-ZMOGYAJESA-N
XLogP5.03
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.90
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[4-[2-(3-chloro-N-methylanilino)acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 142458820
N-ethyl-N'-[4-[2-(4-ethylphenyl)acetyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 163372451
N'-[4-[2-(3,4-dichlorophenoxy)acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 135362934
N'-[4-[2-(3,4-dichlorophenyl)sulfanylacetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 135362961
N'-[2,5-dimethyl-4-(4,4,4-trifluorobutanoyl)phenyl]-N-ethyl-N-methylmethanimidamide
CID 170655962
N-ethyl-N'-[4-[2-(2-fluorophenoxy)acetyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 150453946
N'-[4-[2-[2-(difluoromethoxy)phenyl]acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 163372361
N'-(4-benzoyl-2,5-dimethylphenyl)-N-ethyl-N-methylmethanimidamide;hypochlorous acid
CID 118310253
4-[[ethyl(methyl)amino]methylideneamino]-N,2,5-trimethyl-N-(2,2,2-trifluoroethyl)benzamide
CID 163372580
N'-[2-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 135362957
ethane;N-ethyl-N'-(4-fluoro-2-formylphenyl)-N-methylmethanimidamide
CID 176688125
(4-chloro-2-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155325371

Frequently Asked Questions

What is the IUPAC name of N'-[4-[2-(2-chloro-5-fluoro-N-methylanilino)acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-[2-(2-chloro-5-fluoro-N-methylanilino)acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (CID 135362603) is N'-[4-[2-(2-chloro-5-fluoro-N-methylanilino)acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-[2-(2-chloro-5-fluoro-N-methylanilino)acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-[2-(2-chloro-5-fluoro-N-methylanilino)acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(C(=O)CN(C)c2cc(F)ccc2Cl)cc1C.
What is the InChIKey of N'-[4-[2-(2-chloro-5-fluoro-N-methylanilino)acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is YDOFEOCRPGKUAR-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H25ClFN3O/c1-6-25(4)13-24-19-10-14(2)17(9-15(19)3)21(27)12-26(5)20-11-16(23)7-8-18(20)22/h7-11,13H,6,12H2,1-5H3/b24-13+.
What are the key properties of N'-[4-[2-(2-chloro-5-fluoro-N-methylanilino)acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-[2-(2-chloro-5-fluoro-N-methylanilino)acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 389.90 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[2-(2-chloro-5-fluoro-N-methylanilino)acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 135362603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).