N-[(3-chloro-4-methoxyphenyl)methyl]-3-cyanopropanamide

C12H13ClN2O2 — CID 94690844

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-3-cyanopropanamide
SMILESCOc1ccc(CNC(=O)CCC#N)cc1Cl
InChIInChI=1S/C12H13ClN2O2/c1-17-11-5-4-9(7-10(11)13)8-15-12(16)3-2-6-14/h4-5,7H,2-3,8H2,1H3,(H,15,16)
InChIKeyFDJSUCBLHYUBGK-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.27
Rot. Bonds5

About N-[(3-chloro-4-methoxyphenyl)methyl]-3-cyanopropanamide

N-[(3-chloro-4-methoxyphenyl)methyl]-3-cyanopropanamide (PubChem CID 94690844) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-3-cyanopropanamide.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-3-cyanopropanamide
PubChem CID94690844
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-3-cyanopropanamide
SMILESCOc1ccc(CNC(=O)CCC#N)cc1Cl
InChIInChI=1S/C12H13ClN2O2/c1-17-11-5-4-9(7-10(11)13)8-15-12(16)3-2-6-14/h4-5,7H,2-3,8H2,1H3,(H,15,16)
InChIKeyFDJSUCBLHYUBGK-UHFFFAOYSA-N
XLogP2.27
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid
CID 115163377
4-amino-N-[(3-chloro-4-methoxyphenyl)methyl]butanamide;hydrochloride
CID 119337512
3-(3-chloro-4-methoxyphenyl)-N-[(2-methoxynaphthalen-1-yl)methyl]propanamide
CID 55566725
2-cyano-N-[(3-hydroxy-4-methoxyphenyl)methyl]acetamide
CID 20985064
2-(3-chloro-4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 110767041
3-amino-N-[(3-chloro-4-ethoxyphenyl)methyl]propanamide
CID 98784594
2-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylpropanenitrile
CID 115129256
2-[4-[(3-chloro-4-methoxyphenyl)methylamino]phenyl]acetonitrile
CID 65021363
N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropanamide
CID 115162492
3-(3-chloro-4-methoxyphenyl)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]propanamide
CID 55958053
3-cyano-N-[(2,4-dimethoxy-6-methylphenyl)methyl]propanamide
CID 115173817
4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 65021424

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-3-cyanopropanamide?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-3-cyanopropanamide (CID 94690844) is N-[(3-chloro-4-methoxyphenyl)methyl]-3-cyanopropanamide.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-3-cyanopropanamide?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-3-cyanopropanamide is COc1ccc(CNC(=O)CCC#N)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-3-cyanopropanamide?
The InChIKey is FDJSUCBLHYUBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-17-11-5-4-9(7-10(11)13)8-15-12(16)3-2-6-14/h4-5,7H,2-3,8H2,1H3,(H,15,16).
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-3-cyanopropanamide?
N-[(3-chloro-4-methoxyphenyl)methyl]-3-cyanopropanamide has a molecular weight of 252.70 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-3-cyanopropanamide is sourced from PubChem (CID 94690844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).