N-benzyl-N-(2-chloroethyl)-3-methoxypyridine-4-carboxamide

C16H17ClN2O2 — CID 105064469

IUPACN-benzyl-N-(2-chloroethyl)-3-methoxypyridine-4-carboxamide
SMILESCOc1cnccc1C(=O)N(CCCl)Cc1ccccc1
InChIInChI=1S/C16H17ClN2O2/c1-21-15-11-18-9-7-14(15)16(20)19(10-8-17)12-13-5-3-2-4-6-13/h2-7,9,11H,8,10,12H2,1H3
InChIKeyIPGIRNLITRCSFE-UHFFFAOYSA-N
MW304.78 g/mol
LogP2.97
Rot. Bonds6

About N-benzyl-N-(2-chloroethyl)-3-methoxypyridine-4-carboxamide

N-benzyl-N-(2-chloroethyl)-3-methoxypyridine-4-carboxamide (PubChem CID 105064469) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is N-benzyl-N-(2-chloroethyl)-3-methoxypyridine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(2-chloroethyl)-3-methoxypyridine-4-carboxamide
PubChem CID105064469
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC NameN-benzyl-N-(2-chloroethyl)-3-methoxypyridine-4-carboxamide
SMILESCOc1cnccc1C(=O)N(CCCl)Cc1ccccc1
InChIInChI=1S/C16H17ClN2O2/c1-21-15-11-18-9-7-14(15)16(20)19(10-8-17)12-13-5-3-2-4-6-13/h2-7,9,11H,8,10,12H2,1H3
InChIKeyIPGIRNLITRCSFE-UHFFFAOYSA-N
XLogP2.97
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-chloro-N-(2-chloroethyl)pyridine-4-carboxamide
CID 66474102
N-benzyl-N-(2-chloroethyl)-2-methoxypyridine-3-carboxamide
CID 63390573
N-(2-chloroethyl)-N-cyclopropyl-3-methoxypyridine-4-carboxamide
CID 105064483
N-(2-chloroethyl)-N-ethyl-2-methoxybenzamide
CID 63395082
N-benzyl-N-(2-chloroethyl)-2-methylpyridine-4-carboxamide
CID 106754137
N-benzyl-N-(2-hydroxyethyl)-3-(methylamino)pyridine-4-carboxamide
CID 105068839
methyl 2-[(3-methoxypyridine-4-carbonyl)-methylamino]acetate
CID 105064217
N-benzyl-5-bromo-N-(2-chloroethyl)-2-methylbenzamide
CID 65309508
4-[(3-methoxypyridine-4-carbonyl)-methylamino]butanoic acid
CID 105063090
N-(cyanomethyl)-N-ethyl-3-methoxypyridine-4-carboxamide
CID 105063443
N-benzyl-N-(2-chloroethyl)propanamide
CID 63390961
2-[tert-butyl-(3-methoxypyridine-4-carbonyl)amino]acetic acid
CID 105063247

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-chloroethyl)-3-methoxypyridine-4-carboxamide?
The IUPAC name of N-benzyl-N-(2-chloroethyl)-3-methoxypyridine-4-carboxamide (CID 105064469) is N-benzyl-N-(2-chloroethyl)-3-methoxypyridine-4-carboxamide.
What is the SMILES notation for N-benzyl-N-(2-chloroethyl)-3-methoxypyridine-4-carboxamide?
The canonical SMILES for N-benzyl-N-(2-chloroethyl)-3-methoxypyridine-4-carboxamide is COc1cnccc1C(=O)N(CCCl)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-(2-chloroethyl)-3-methoxypyridine-4-carboxamide?
The InChIKey is IPGIRNLITRCSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-21-15-11-18-9-7-14(15)16(20)19(10-8-17)12-13-5-3-2-4-6-13/h2-7,9,11H,8,10,12H2,1H3.
What are the key properties of N-benzyl-N-(2-chloroethyl)-3-methoxypyridine-4-carboxamide?
N-benzyl-N-(2-chloroethyl)-3-methoxypyridine-4-carboxamide has a molecular weight of 304.78 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-chloroethyl)-3-methoxypyridine-4-carboxamide is sourced from PubChem (CID 105064469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).