[4-[1-(2-chloro-5-methylphenyl)ethenylamino]-3-methylphenyl]cyanamide

C17H16ClN3 — CID 138653560

IUPAC[4-[1-(2-chloro-5-methylphenyl)ethenylamino]-3-methylphenyl]cyanamide
SMILESC=C(Nc1ccc(NC#N)cc1C)c1cc(C)ccc1Cl
InChIInChI=1S/C17H16ClN3/c1-11-4-6-16(18)15(8-11)13(3)21-17-7-5-14(20-10-19)9-12(17)2/h4-9,20-21H,3H2,1-2H3
InChIKeyQBYIDNBUZBFJQE-UHFFFAOYSA-N
MW297.79 g/mol
LogP4.93
Rot. Bonds4

About [4-[1-(2-chloro-5-methylphenyl)ethenylamino]-3-methylphenyl]cyanamide

[4-[1-(2-chloro-5-methylphenyl)ethenylamino]-3-methylphenyl]cyanamide (PubChem CID 138653560) has the molecular formula C17H16ClN3 and a molecular weight of 297.79 g/mol. Its IUPAC name is [4-[1-(2-chloro-5-methylphenyl)ethenylamino]-3-methylphenyl]cyanamide.

Molecular Properties

Compound Name[4-[1-(2-chloro-5-methylphenyl)ethenylamino]-3-methylphenyl]cyanamide
PubChem CID138653560
Molecular FormulaC17H16ClN3
Molecular Weight297.79 g/mol
Exact Mass297.10
IUPAC Name[4-[1-(2-chloro-5-methylphenyl)ethenylamino]-3-methylphenyl]cyanamide
SMILESC=C(Nc1ccc(NC#N)cc1C)c1cc(C)ccc1Cl
InChIInChI=1S/C17H16ClN3/c1-11-4-6-16(18)15(8-11)13(3)21-17-7-5-14(20-10-19)9-12(17)2/h4-9,20-21H,3H2,1-2H3
InChIKeyQBYIDNBUZBFJQE-UHFFFAOYSA-N
XLogP4.93
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-chloro-5-methylphenyl)ethenyl]-4-methylaniline
CID 138651987
1-N-[1-(2,5-dimethylphenyl)ethenyl]-4-N,2-dimethylbenzene-1,4-diamine
CID 170143684
2-[1-(2,4-dimethylanilino)ethenyl]-4-methylphenol
CID 138652655
1-N-[1-[2-chloro-5-(methylamino)phenyl]ethenyl]-2-methylbenzene-1,4-diamine
CID 138653541
5-[1-(2-chloro-5-methylphenyl)ethenylamino]pyridine-2-carbonitrile
CID 138653459
2-chloro-4-(2,4-dimethylanilino)benzonitrile
CID 55194599
2-chloro-N-(2,4-dimethylphenyl)-5-hydroxybenzamide
CID 106501171
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2,4-dimethylanilino)prop-2-enamide
CID 108821755
N-(4-cyanophenyl)-N'-(2,4-dimethylphenyl)oxamide
CID 108515416
2-(3,4-dichloroanilino)-5-methylbenzenecarbothioamide
CID 107928397
3-chloro-2-N-(2-cyanopropan-2-yl)-1-N-(2,4-dimethylphenyl)benzene-1,2-dicarboxamide
CID 90092392
2,3,6-trichloro-N-(2,4-dimethylphenyl)benzamide
CID 19166051

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-chloro-5-methylphenyl)ethenylamino]-3-methylphenyl]cyanamide?
The IUPAC name of [4-[1-(2-chloro-5-methylphenyl)ethenylamino]-3-methylphenyl]cyanamide (CID 138653560) is [4-[1-(2-chloro-5-methylphenyl)ethenylamino]-3-methylphenyl]cyanamide.
What is the SMILES notation for [4-[1-(2-chloro-5-methylphenyl)ethenylamino]-3-methylphenyl]cyanamide?
The canonical SMILES for [4-[1-(2-chloro-5-methylphenyl)ethenylamino]-3-methylphenyl]cyanamide is C=C(Nc1ccc(NC#N)cc1C)c1cc(C)ccc1Cl.
What is the InChIKey of [4-[1-(2-chloro-5-methylphenyl)ethenylamino]-3-methylphenyl]cyanamide?
The InChIKey is QBYIDNBUZBFJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3/c1-11-4-6-16(18)15(8-11)13(3)21-17-7-5-14(20-10-19)9-12(17)2/h4-9,20-21H,3H2,1-2H3.
What are the key properties of [4-[1-(2-chloro-5-methylphenyl)ethenylamino]-3-methylphenyl]cyanamide?
[4-[1-(2-chloro-5-methylphenyl)ethenylamino]-3-methylphenyl]cyanamide has a molecular weight of 297.79 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-chloro-5-methylphenyl)ethenylamino]-3-methylphenyl]cyanamide is sourced from PubChem (CID 138653560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).