2-[(4-cyano-2-methylphenyl)methyl-propylamino]-N-methylacetamide

C15H21N3O — CID 114481086

IUPAC2-[(4-cyano-2-methylphenyl)methyl-propylamino]-N-methylacetamide
SMILESCCCN(CC(=O)NC)Cc1ccc(C#N)cc1C
InChIInChI=1S/C15H21N3O/c1-4-7-18(11-15(19)17-3)10-14-6-5-13(9-16)8-12(14)2/h5-6,8H,4,7,10-11H2,1-3H3,(H,17,19)
InChIKeyQIDRUUHCTDVAKE-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.82
Rot. Bonds6

About 2-[(4-cyano-2-methylphenyl)methyl-propylamino]-N-methylacetamide

2-[(4-cyano-2-methylphenyl)methyl-propylamino]-N-methylacetamide (PubChem CID 114481086) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[(4-cyano-2-methylphenyl)methyl-propylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4-cyano-2-methylphenyl)methyl-propylamino]-N-methylacetamide
PubChem CID114481086
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-[(4-cyano-2-methylphenyl)methyl-propylamino]-N-methylacetamide
SMILESCCCN(CC(=O)NC)Cc1ccc(C#N)cc1C
InChIInChI=1S/C15H21N3O/c1-4-7-18(11-15(19)17-3)10-14-6-5-13(9-16)8-12(14)2/h5-6,8H,4,7,10-11H2,1-3H3,(H,17,19)
InChIKeyQIDRUUHCTDVAKE-UHFFFAOYSA-N
XLogP1.82
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4-cyano-2-methylphenyl)methyl-propylamino]-N-methylacetamide 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

2-[(2-cyanophenyl)methyl-propylamino]-N-methylacetamide
CID 54978738
2-(2-bromo-4-cyano-N-propylanilino)-N-methylacetamide
CID 82797275
4-[[cyanomethyl(ethyl)amino]methyl]-3-methylbenzonitrile
CID 114480910
2-[(2-chloro-4-cyanophenyl)sulfonyl-propylamino]-N-methylacetamide
CID 103989150
4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114484816
N-(4-cyanophenyl)-2-[ethyl-[(2-methylphenyl)methyl]amino]acetamide
CID 112822895
2-[(3-cyano-4-methoxyphenyl)methyl-propylamino]-N-methylacetamide
CID 65343735
4-[[ethyl(furan-2-ylmethyl)amino]methyl]-3-methylbenzonitrile
CID 114481043
2-[cyanomethyl(propyl)amino]-N-methylacetamide
CID 61068678
N-methyl-2-[[2-(2-methylphenyl)-2-oxoethyl]-propylamino]acetamide
CID 62036541
N-(4-cyanophenyl)-2-[ethyl(propyl)amino]acetamide
CID 43268748
4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114481303

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-methylphenyl)methyl-propylamino]-N-methylacetamide?
The IUPAC name of 2-[(4-cyano-2-methylphenyl)methyl-propylamino]-N-methylacetamide (CID 114481086) is 2-[(4-cyano-2-methylphenyl)methyl-propylamino]-N-methylacetamide.
What is the SMILES notation for 2-[(4-cyano-2-methylphenyl)methyl-propylamino]-N-methylacetamide?
The canonical SMILES for 2-[(4-cyano-2-methylphenyl)methyl-propylamino]-N-methylacetamide is CCCN(CC(=O)NC)Cc1ccc(C#N)cc1C.
What is the InChIKey of 2-[(4-cyano-2-methylphenyl)methyl-propylamino]-N-methylacetamide?
The InChIKey is QIDRUUHCTDVAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-4-7-18(11-15(19)17-3)10-14-6-5-13(9-16)8-12(14)2/h5-6,8H,4,7,10-11H2,1-3H3,(H,17,19).
What are the key properties of 2-[(4-cyano-2-methylphenyl)methyl-propylamino]-N-methylacetamide?
2-[(4-cyano-2-methylphenyl)methyl-propylamino]-N-methylacetamide has a molecular weight of 259.35 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-2-methylphenyl)methyl-propylamino]-N-methylacetamide is sourced from PubChem (CID 114481086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).