2-[(1-amino-2-chloroethylidene)amino]-N-(4-methylphenyl)benzamide

C16H16ClN3O — CID 169365781

IUPAC2-[(1-amino-2-chloroethylidene)amino]-N-(4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccccc2/N=C(/N)CCl)cc1
InChIInChI=1S/C16H16ClN3O/c1-11-6-8-12(9-7-11)19-16(21)13-4-2-3-5-14(13)20-15(18)10-17/h2-9H,10H2,1H3,(H2,18,20)(H,19,21)
InChIKeyVQDQKSIQEYDMMR-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.47
Rot. Bonds4

About 2-[(1-amino-2-chloroethylidene)amino]-N-(4-methylphenyl)benzamide

2-[(1-amino-2-chloroethylidene)amino]-N-(4-methylphenyl)benzamide (PubChem CID 169365781) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 2-[(1-amino-2-chloroethylidene)amino]-N-(4-methylphenyl)benzamide.

Molecular Properties

Compound Name2-[(1-amino-2-chloroethylidene)amino]-N-(4-methylphenyl)benzamide
PubChem CID169365781
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name2-[(1-amino-2-chloroethylidene)amino]-N-(4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccccc2/N=C(/N)CCl)cc1
InChIInChI=1S/C16H16ClN3O/c1-11-6-8-12(9-7-11)19-16(21)13-4-2-3-5-14(13)20-15(18)10-17/h2-9H,10H2,1H3,(H2,18,20)(H,19,21)
InChIKeyVQDQKSIQEYDMMR-UHFFFAOYSA-N
XLogP3.47
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-amino-2-chloroethylidene)amino]-N-(3,4-dimethoxyphenyl)benzamide
CID 169369448
2-[(1-amino-2-chloroethylidene)amino]-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 169367330
2-ethyl-N-(4-methylphenyl)benzamide
CID 20613365
tert-butyl 2-[(1-amino-2-chloroethylidene)amino]benzoate
CID 169365806
N-(4-methylphenyl)-2-methylsulfinylbenzamide
CID 12718460
N-(4-methylphenyl)-2-(propylamino)benzamide
CID 62166798
2-(3-chloropropylcarbamoylamino)-N-(4-methylphenyl)benzamide
CID 13381482
3-amino-2-chloro-N-(4-methylphenyl)benzamide
CID 112574116
CID 164666940
CID 164666940
2-ethylsulfonyl-N-(4-methylphenyl)benzamide
CID 17414707
2-[[2-(4-methylanilino)-2-oxoethyl]amino]-N-(4-methylphenyl)benzamide
CID 9106347
2-butoxy-N-(4-methylphenyl)benzamide
CID 4940933

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-2-chloroethylidene)amino]-N-(4-methylphenyl)benzamide?
The IUPAC name of 2-[(1-amino-2-chloroethylidene)amino]-N-(4-methylphenyl)benzamide (CID 169365781) is 2-[(1-amino-2-chloroethylidene)amino]-N-(4-methylphenyl)benzamide.
What is the SMILES notation for 2-[(1-amino-2-chloroethylidene)amino]-N-(4-methylphenyl)benzamide?
The canonical SMILES for 2-[(1-amino-2-chloroethylidene)amino]-N-(4-methylphenyl)benzamide is Cc1ccc(NC(=O)c2ccccc2/N=C(/N)CCl)cc1.
What is the InChIKey of 2-[(1-amino-2-chloroethylidene)amino]-N-(4-methylphenyl)benzamide?
The InChIKey is VQDQKSIQEYDMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c1-11-6-8-12(9-7-11)19-16(21)13-4-2-3-5-14(13)20-15(18)10-17/h2-9H,10H2,1H3,(H2,18,20)(H,19,21).
What are the key properties of 2-[(1-amino-2-chloroethylidene)amino]-N-(4-methylphenyl)benzamide?
2-[(1-amino-2-chloroethylidene)amino]-N-(4-methylphenyl)benzamide has a molecular weight of 301.78 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-2-chloroethylidene)amino]-N-(4-methylphenyl)benzamide is sourced from PubChem (CID 169365781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).