N-benzyl-N-(2-chloroethyl)-2-methylpyridine-4-carboxamide

C16H17ClN2O — CID 106754137

IUPACN-benzyl-N-(2-chloroethyl)-2-methylpyridine-4-carboxamide
SMILESCc1cc(C(=O)N(CCCl)Cc2ccccc2)ccn1
InChIInChI=1S/C16H17ClN2O/c1-13-11-15(7-9-18-13)16(20)19(10-8-17)12-14-5-3-2-4-6-14/h2-7,9,11H,8,10,12H2,1H3
InChIKeyNFMJBIPNFYSCLU-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.27
Rot. Bonds5

About N-benzyl-N-(2-chloroethyl)-2-methylpyridine-4-carboxamide

N-benzyl-N-(2-chloroethyl)-2-methylpyridine-4-carboxamide (PubChem CID 106754137) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is N-benzyl-N-(2-chloroethyl)-2-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(2-chloroethyl)-2-methylpyridine-4-carboxamide
PubChem CID106754137
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC NameN-benzyl-N-(2-chloroethyl)-2-methylpyridine-4-carboxamide
SMILESCc1cc(C(=O)N(CCCl)Cc2ccccc2)ccn1
InChIInChI=1S/C16H17ClN2O/c1-13-11-15(7-9-18-13)16(20)19(10-8-17)12-14-5-3-2-4-6-14/h2-7,9,11H,8,10,12H2,1H3
InChIKeyNFMJBIPNFYSCLU-UHFFFAOYSA-N
XLogP3.27
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-benzyl-N-(2-chloroethyl)-2-methylpyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-chloroethyl)-N-(2-methoxyethyl)-2-methylpyridine-4-carboxamide
CID 106754271
N-(3-chloropropyl)-N-ethyl-2-methylpyridine-4-carboxamide
CID 106754273
N-benzyl-3-bromo-4-chloro-N-(2-chloroethyl)benzamide
CID 107993542
N-benzyl-N-(2-chloroethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 63390843
N-benzyl-5-bromo-N-(2-chloroethyl)-2-methylbenzamide
CID 65309508
N-benzyl-5-bromo-N-(2-chloroethyl)thiophene-3-carboxamide
CID 107965830
N-benzyl-N-(2-chloroethyl)-3-methoxypyridine-4-carboxamide
CID 105064469
N-benzyl-N-(2-chloroethyl)-2-methoxypyridine-3-carboxamide
CID 63390573
N-benzyl-N-(2-chloroethyl)propanamide
CID 63390961
N-benzyl-3-chloro-N-(2-chloroethyl)pyridine-4-carboxamide
CID 66474102
N-[[2-(aminomethyl)phenyl]methyl]-N-ethyl-2-methylpyridine-4-carboxamide
CID 106752308
N-benzyl-4,5-dibromo-N-(2-chloroethyl)thiophene-2-carboxamide
CID 80538131

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-chloroethyl)-2-methylpyridine-4-carboxamide?
The IUPAC name of N-benzyl-N-(2-chloroethyl)-2-methylpyridine-4-carboxamide (CID 106754137) is N-benzyl-N-(2-chloroethyl)-2-methylpyridine-4-carboxamide.
What is the SMILES notation for N-benzyl-N-(2-chloroethyl)-2-methylpyridine-4-carboxamide?
The canonical SMILES for N-benzyl-N-(2-chloroethyl)-2-methylpyridine-4-carboxamide is Cc1cc(C(=O)N(CCCl)Cc2ccccc2)ccn1.
What is the InChIKey of N-benzyl-N-(2-chloroethyl)-2-methylpyridine-4-carboxamide?
The InChIKey is NFMJBIPNFYSCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O/c1-13-11-15(7-9-18-13)16(20)19(10-8-17)12-14-5-3-2-4-6-14/h2-7,9,11H,8,10,12H2,1H3.
What are the key properties of N-benzyl-N-(2-chloroethyl)-2-methylpyridine-4-carboxamide?
N-benzyl-N-(2-chloroethyl)-2-methylpyridine-4-carboxamide has a molecular weight of 288.78 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-chloroethyl)-2-methylpyridine-4-carboxamide is sourced from PubChem (CID 106754137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).