4-[(1-amino-2-chloroethylidene)amino]-N-(pyridin-3-ylmethyl)benzamide

C15H15ClN4O — CID 169367040

IUPAC4-[(1-amino-2-chloroethylidene)amino]-N-(pyridin-3-ylmethyl)benzamide
SMILESN/C(CCl)=N/c1ccc(C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C15H15ClN4O/c16-8-14(17)20-13-5-3-12(4-6-13)15(21)19-10-11-2-1-7-18-9-11/h1-7,9H,8,10H2,(H2,17,20)(H,19,21)
InChIKeyRMGUYBJYAFZNTH-UHFFFAOYSA-N
MW302.77 g/mol
LogP2.24
Rot. Bonds5

About 4-[(1-amino-2-chloroethylidene)amino]-N-(pyridin-3-ylmethyl)benzamide

4-[(1-amino-2-chloroethylidene)amino]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 169367040) has the molecular formula C15H15ClN4O and a molecular weight of 302.77 g/mol. Its IUPAC name is 4-[(1-amino-2-chloroethylidene)amino]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(1-amino-2-chloroethylidene)amino]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID169367040
Molecular FormulaC15H15ClN4O
Molecular Weight302.77 g/mol
Exact Mass302.09
IUPAC Name4-[(1-amino-2-chloroethylidene)amino]-N-(pyridin-3-ylmethyl)benzamide
SMILESN/C(CCl)=N/c1ccc(C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C15H15ClN4O/c16-8-14(17)20-13-5-3-12(4-6-13)15(21)19-10-11-2-1-7-18-9-11/h1-7,9H,8,10H2,(H2,17,20)(H,19,21)
InChIKeyRMGUYBJYAFZNTH-UHFFFAOYSA-N
XLogP2.24
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.77
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-(aminomethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 28545926
N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;hydrochloride
CID 110755498
4-(ethylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 62184718
4-ethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 673607
4-N-(4-acetamidophenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047706
6-bromo-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 66463466
4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 47265352
4-N-(4-fluorophenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047677
N-(pyridin-3-ylmethyl)-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044237
4-N-(3-chloro-4-methylphenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047684
N-[(4-carbamoylphenyl)methyl]pyridine-3-carboxamide
CID 108766189
N-(pyridin-3-ylmethyl)carbamate
CID 19082872

Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-2-chloroethylidene)amino]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 4-[(1-amino-2-chloroethylidene)amino]-N-(pyridin-3-ylmethyl)benzamide (CID 169367040) is 4-[(1-amino-2-chloroethylidene)amino]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-[(1-amino-2-chloroethylidene)amino]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 4-[(1-amino-2-chloroethylidene)amino]-N-(pyridin-3-ylmethyl)benzamide is N/C(CCl)=N/c1ccc(C(=O)NCc2cccnc2)cc1.
What is the InChIKey of 4-[(1-amino-2-chloroethylidene)amino]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is RMGUYBJYAFZNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O/c16-8-14(17)20-13-5-3-12(4-6-13)15(21)19-10-11-2-1-7-18-9-11/h1-7,9H,8,10H2,(H2,17,20)(H,19,21).
What are the key properties of 4-[(1-amino-2-chloroethylidene)amino]-N-(pyridin-3-ylmethyl)benzamide?
4-[(1-amino-2-chloroethylidene)amino]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 302.77 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-2-chloroethylidene)amino]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 169367040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).