2-[4-(cyanomethyl)anilino]-N-(3,4-dimethylphenyl)propanamide

C19H21N3O — CID 86919171

IUPAC2-[4-(cyanomethyl)anilino]-N-(3,4-dimethylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)Nc2ccc(CC#N)cc2)cc1C
InChIInChI=1S/C19H21N3O/c1-13-4-7-18(12-14(13)2)22-19(23)15(3)21-17-8-5-16(6-9-17)10-11-20/h4-9,12,15,21H,10H2,1-3H3,(H,22,23)
InChIKeySXNFSDXXVQMAHF-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.81
Rot. Bonds5

About 2-[4-(cyanomethyl)anilino]-N-(3,4-dimethylphenyl)propanamide

2-[4-(cyanomethyl)anilino]-N-(3,4-dimethylphenyl)propanamide (PubChem CID 86919171) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-[4-(cyanomethyl)anilino]-N-(3,4-dimethylphenyl)propanamide.

Molecular Properties

Compound Name2-[4-(cyanomethyl)anilino]-N-(3,4-dimethylphenyl)propanamide
PubChem CID86919171
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name2-[4-(cyanomethyl)anilino]-N-(3,4-dimethylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)Nc2ccc(CC#N)cc2)cc1C
InChIInChI=1S/C19H21N3O/c1-13-4-7-18(12-14(13)2)22-19(23)15(3)21-17-8-5-16(6-9-17)10-11-20/h4-9,12,15,21H,10H2,1-3H3,(H,22,23)
InChIKeySXNFSDXXVQMAHF-UHFFFAOYSA-N
XLogP3.81
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(cyanomethyl)-N-(3,4-dimethylphenyl)benzamide
CID 82179426
(2R)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(cyanomethyl)anilino]propanamide
CID 41022398
2-[4-(cyanomethyl)anilino]-N-pentan-3-ylpropanamide
CID 60721067
2-acetamido-N-[4-(cyanomethyl)phenyl]propanamide
CID 134052820
2-(3,4-dimethylanilino)-N-naphthalen-2-ylpropanamide
CID 78666889
2-[4-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]phenyl]acetonitrile
CID 60661902
2-[4-[1-(2,4,5-trimethylphenyl)ethylamino]phenyl]acetonitrile
CID 43722122
(2S)-N-[4-(cyanomethyl)phenyl]-2-methylpentanamide
CID 94187740
2-cyano-N-(3,4-dimethylphenyl)acetamide
CID 2345033
2-(3,4-dimethylanilino)-N-(4-sulfamoylphenyl)propanamide
CID 42911852
(2S)-N-[4-(cyanomethyl)phenyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 94019220
N-[4-(cyanomethyl)phenyl]-2-phenylpropanamide
CID 104916745

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyanomethyl)anilino]-N-(3,4-dimethylphenyl)propanamide?
The IUPAC name of 2-[4-(cyanomethyl)anilino]-N-(3,4-dimethylphenyl)propanamide (CID 86919171) is 2-[4-(cyanomethyl)anilino]-N-(3,4-dimethylphenyl)propanamide.
What is the SMILES notation for 2-[4-(cyanomethyl)anilino]-N-(3,4-dimethylphenyl)propanamide?
The canonical SMILES for 2-[4-(cyanomethyl)anilino]-N-(3,4-dimethylphenyl)propanamide is Cc1ccc(NC(=O)C(C)Nc2ccc(CC#N)cc2)cc1C.
What is the InChIKey of 2-[4-(cyanomethyl)anilino]-N-(3,4-dimethylphenyl)propanamide?
The InChIKey is SXNFSDXXVQMAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-13-4-7-18(12-14(13)2)22-19(23)15(3)21-17-8-5-16(6-9-17)10-11-20/h4-9,12,15,21H,10H2,1-3H3,(H,22,23).
What are the key properties of 2-[4-(cyanomethyl)anilino]-N-(3,4-dimethylphenyl)propanamide?
2-[4-(cyanomethyl)anilino]-N-(3,4-dimethylphenyl)propanamide has a molecular weight of 307.40 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyanomethyl)anilino]-N-(3,4-dimethylphenyl)propanamide is sourced from PubChem (CID 86919171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).