N-(5-chloro-2-methoxy-4-methylphenyl)-3-cyanopropanamide

C12H13ClN2O2 — CID 115173505

IUPACN-(5-chloro-2-methoxy-4-methylphenyl)-3-cyanopropanamide
SMILESCOc1cc(C)c(Cl)cc1NC(=O)CCC#N
InChIInChI=1S/C12H13ClN2O2/c1-8-6-11(17-2)10(7-9(8)13)15-12(16)4-3-5-14/h6-7H,3-4H2,1-2H3,(H,15,16)
InChIKeyKPBXWNGFOKCLSB-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.90
Rot. Bonds4

About N-(5-chloro-2-methoxy-4-methylphenyl)-3-cyanopropanamide

N-(5-chloro-2-methoxy-4-methylphenyl)-3-cyanopropanamide (PubChem CID 115173505) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is N-(5-chloro-2-methoxy-4-methylphenyl)-3-cyanopropanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxy-4-methylphenyl)-3-cyanopropanamide
PubChem CID115173505
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC NameN-(5-chloro-2-methoxy-4-methylphenyl)-3-cyanopropanamide
SMILESCOc1cc(C)c(Cl)cc1NC(=O)CCC#N
InChIInChI=1S/C12H13ClN2O2/c1-8-6-11(17-2)10(7-9(8)13)15-12(16)4-3-5-14/h6-7H,3-4H2,1-2H3,(H,15,16)
InChIKeyKPBXWNGFOKCLSB-UHFFFAOYSA-N
XLogP2.90
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(5-chloro-2-methoxy-4-methylphenyl)-3-cyanopropanamide 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-(5-chloro-2-methoxy-4-methylphenyl)-4-hydroxybutanamide
CID 115162783
N-(4-chloro-2-methoxy-5-methylphenyl)-4-oxopentanamide
CID 60637672
N-(4-chloro-2-methoxy-5-methylphenyl)-5-hydroxypentanamide
CID 79018979
N-(5-tert-butyl-2-methoxyphenyl)-3-cyanopropanamide
CID 115173479
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(methylamino)acetamide
CID 24702273
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-chlorophenyl)propanamide
CID 19220940
N'-(4-chloro-2-methoxy-5-methylphenyl)-N-(2-cyanophenyl)propanediamide
CID 108956910
3-amino-N-(5-chloro-4-methoxy-2-methylphenyl)propanamide
CID 82497353
N-(4-chloro-2-methoxy-5-methylphenyl)-3-methylbutanamide
CID 9397630
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 4799937
N-(4-chloro-2-methoxy-5-methylphenyl)-4-oxo-4-phenylbutanamide
CID 9397958
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(diaminomethylideneamino)propanamide;hydroiodide
CID 111630099

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxy-4-methylphenyl)-3-cyanopropanamide?
The IUPAC name of N-(5-chloro-2-methoxy-4-methylphenyl)-3-cyanopropanamide (CID 115173505) is N-(5-chloro-2-methoxy-4-methylphenyl)-3-cyanopropanamide.
What is the SMILES notation for N-(5-chloro-2-methoxy-4-methylphenyl)-3-cyanopropanamide?
The canonical SMILES for N-(5-chloro-2-methoxy-4-methylphenyl)-3-cyanopropanamide is COc1cc(C)c(Cl)cc1NC(=O)CCC#N.
What is the InChIKey of N-(5-chloro-2-methoxy-4-methylphenyl)-3-cyanopropanamide?
The InChIKey is KPBXWNGFOKCLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-8-6-11(17-2)10(7-9(8)13)15-12(16)4-3-5-14/h6-7H,3-4H2,1-2H3,(H,15,16).
What are the key properties of N-(5-chloro-2-methoxy-4-methylphenyl)-3-cyanopropanamide?
N-(5-chloro-2-methoxy-4-methylphenyl)-3-cyanopropanamide has a molecular weight of 252.70 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxy-4-methylphenyl)-3-cyanopropanamide is sourced from PubChem (CID 115173505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).