3-chloro-N-(2-cyanoethyl)-5-methoxy-4-(2-methylpropoxy)-N-(pyridin-3-ylmethyl)benzamide

C21H24ClN3O3 — CID 60519812

IUPAC3-chloro-N-(2-cyanoethyl)-5-methoxy-4-(2-methylpropoxy)-N-(pyridin-3-ylmethyl)benzamide
SMILESCOc1cc(C(=O)N(CCC#N)Cc2cccnc2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C21H24ClN3O3/c1-15(2)14-28-20-18(22)10-17(11-19(20)27-3)21(26)25(9-5-7-23)13-16-6-4-8-24-12-16/h4,6,8,10-12,15H,5,9,13-14H2,1-3H3
InChIKeyXBKYOGWCMCHHMR-UHFFFAOYSA-N
MW401.89 g/mol
LogP4.33
Rot. Bonds9

About 3-chloro-N-(2-cyanoethyl)-5-methoxy-4-(2-methylpropoxy)-N-(pyridin-3-ylmethyl)benzamide

3-chloro-N-(2-cyanoethyl)-5-methoxy-4-(2-methylpropoxy)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 60519812) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is 3-chloro-N-(2-cyanoethyl)-5-methoxy-4-(2-methylpropoxy)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(2-cyanoethyl)-5-methoxy-4-(2-methylpropoxy)-N-(pyridin-3-ylmethyl)benzamide
PubChem CID60519812
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name3-chloro-N-(2-cyanoethyl)-5-methoxy-4-(2-methylpropoxy)-N-(pyridin-3-ylmethyl)benzamide
SMILESCOc1cc(C(=O)N(CCC#N)Cc2cccnc2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C21H24ClN3O3/c1-15(2)14-28-20-18(22)10-17(11-19(20)27-3)21(26)25(9-5-7-23)13-16-6-4-8-24-12-16/h4,6,8,10-12,15H,5,9,13-14H2,1-3H3
InChIKeyXBKYOGWCMCHHMR-UHFFFAOYSA-N
XLogP4.33
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-chloro-N-(2-cyanoethyl)-5-methoxy-4-(2-methylpropoxy)-N-(pyridin-3-ylmethyl)benzamide 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

3-chloro-N-(2-cyanoethyl)-4-ethoxy-5-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 78805528
3-chloro-5-methoxy-4-(2-methylpropoxy)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 78792706
4-bromo-N-(2-cyanoethyl)-3,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 99157401
3-bromo-N-(2-cyanoethyl)-4-ethoxy-5-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 99148421
3-chloro-4-ethoxy-5-methoxy-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 47068322
2-bromo-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
CID 103752639
2,3-dichloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 134013348
N-benzyl-N-(2-cyanoethyl)-4-(2-methylpropoxy)benzamide
CID 43911709
2-amino-N-(2-cyanoethyl)-3-methyl-N-(pyridin-3-ylmethyl)pentanamide
CID 43185872
3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)benzoic acid
CID 16770015
N-(2-cyanoethyl)-2-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
CID 78800017
methyl 3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)benzoate
CID 91682617

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-cyanoethyl)-5-methoxy-4-(2-methylpropoxy)-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 3-chloro-N-(2-cyanoethyl)-5-methoxy-4-(2-methylpropoxy)-N-(pyridin-3-ylmethyl)benzamide (CID 60519812) is 3-chloro-N-(2-cyanoethyl)-5-methoxy-4-(2-methylpropoxy)-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 3-chloro-N-(2-cyanoethyl)-5-methoxy-4-(2-methylpropoxy)-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 3-chloro-N-(2-cyanoethyl)-5-methoxy-4-(2-methylpropoxy)-N-(pyridin-3-ylmethyl)benzamide is COc1cc(C(=O)N(CCC#N)Cc2cccnc2)cc(Cl)c1OCC(C)C.
What is the InChIKey of 3-chloro-N-(2-cyanoethyl)-5-methoxy-4-(2-methylpropoxy)-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is XBKYOGWCMCHHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-15(2)14-28-20-18(22)10-17(11-19(20)27-3)21(26)25(9-5-7-23)13-16-6-4-8-24-12-16/h4,6,8,10-12,15H,5,9,13-14H2,1-3H3.
What are the key properties of 3-chloro-N-(2-cyanoethyl)-5-methoxy-4-(2-methylpropoxy)-N-(pyridin-3-ylmethyl)benzamide?
3-chloro-N-(2-cyanoethyl)-5-methoxy-4-(2-methylpropoxy)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 401.89 g/mol, XLogP of 4.33, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-cyanoethyl)-5-methoxy-4-(2-methylpropoxy)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 60519812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).