2-amino-N-[[4-[(3-cyanoanilino)methyl]phenyl]methyl]-3-cyclopentyl-N,2-dimethylpropanamide

C25H32N4O — CID 143064522

IUPAC2-amino-N-[[4-[(3-cyanoanilino)methyl]phenyl]methyl]-3-cyclopentyl-N,2-dimethylpropanamide
SMILESCN(Cc1ccc(CNc2cccc(C#N)c2)cc1)C(=O)C(C)(N)CC1CCCC1
InChIInChI=1S/C25H32N4O/c1-25(27,15-19-6-3-4-7-19)24(30)29(2)18-21-12-10-20(11-13-21)17-28-23-9-5-8-22(14-23)16-26/h5,8-14,19,28H,3-4,6-7,15,17-18,27H2,1-2H3
InChIKeyPMJZEFXIYNDKKW-UHFFFAOYSA-N
MW404.56 g/mol
LogP4.43
Rot. Bonds8

About 2-amino-N-[[4-[(3-cyanoanilino)methyl]phenyl]methyl]-3-cyclopentyl-N,2-dimethylpropanamide

2-amino-N-[[4-[(3-cyanoanilino)methyl]phenyl]methyl]-3-cyclopentyl-N,2-dimethylpropanamide (PubChem CID 143064522) has the molecular formula C25H32N4O and a molecular weight of 404.56 g/mol. Its IUPAC name is 2-amino-N-[[4-[(3-cyanoanilino)methyl]phenyl]methyl]-3-cyclopentyl-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-amino-N-[[4-[(3-cyanoanilino)methyl]phenyl]methyl]-3-cyclopentyl-N,2-dimethylpropanamide
PubChem CID143064522
Molecular FormulaC25H32N4O
Molecular Weight404.56 g/mol
Exact Mass404.26
IUPAC Name2-amino-N-[[4-[(3-cyanoanilino)methyl]phenyl]methyl]-3-cyclopentyl-N,2-dimethylpropanamide
SMILESCN(Cc1ccc(CNc2cccc(C#N)c2)cc1)C(=O)C(C)(N)CC1CCCC1
InChIInChI=1S/C25H32N4O/c1-25(27,15-19-6-3-4-7-19)24(30)29(2)18-21-12-10-20(11-13-21)17-28-23-9-5-8-22(14-23)16-26/h5,8-14,19,28H,3-4,6-7,15,17-18,27H2,1-2H3
InChIKeyPMJZEFXIYNDKKW-UHFFFAOYSA-N
XLogP4.43
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(3-cyanoanilino)methyl]phenyl]prop-2-enamide
CID 22478755
3-[(3-cyanoanilino)methyl]benzamide
CID 28580996
N-(3-cyanophenyl)-2-cycloheptylacetamide
CID 115679873
2-(3-cyanoanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 26438618
3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]benzonitrile
CID 62097365
2-amino-N-(3-cyanophenyl)-2-methylbutanamide
CID 79796861
2-cyano-N-[(3-cyanophenyl)methyl]-N,2-dimethylbutanamide
CID 114291466
3-[(3-cyanoanilino)methyl]thiophene-2-carboxylic acid
CID 103234348
N-[(4-chlorophenyl)methyl]-2-(3-cyanoanilino)acetamide
CID 26438582
3-[[3-(hydroxymethyl)phenyl]methylamino]benzonitrile
CID 107232132
1-(2-amino-1-cyclopentylethyl)-3-(3-cyanophenyl)urea
CID 106737757
N'-(3-cyanophenyl)-N-cyclopentylpropanediamide
CID 108942303

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[4-[(3-cyanoanilino)methyl]phenyl]methyl]-3-cyclopentyl-N,2-dimethylpropanamide?
The IUPAC name of 2-amino-N-[[4-[(3-cyanoanilino)methyl]phenyl]methyl]-3-cyclopentyl-N,2-dimethylpropanamide (CID 143064522) is 2-amino-N-[[4-[(3-cyanoanilino)methyl]phenyl]methyl]-3-cyclopentyl-N,2-dimethylpropanamide.
What is the SMILES notation for 2-amino-N-[[4-[(3-cyanoanilino)methyl]phenyl]methyl]-3-cyclopentyl-N,2-dimethylpropanamide?
The canonical SMILES for 2-amino-N-[[4-[(3-cyanoanilino)methyl]phenyl]methyl]-3-cyclopentyl-N,2-dimethylpropanamide is CN(Cc1ccc(CNc2cccc(C#N)c2)cc1)C(=O)C(C)(N)CC1CCCC1.
What is the InChIKey of 2-amino-N-[[4-[(3-cyanoanilino)methyl]phenyl]methyl]-3-cyclopentyl-N,2-dimethylpropanamide?
The InChIKey is PMJZEFXIYNDKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O/c1-25(27,15-19-6-3-4-7-19)24(30)29(2)18-21-12-10-20(11-13-21)17-28-23-9-5-8-22(14-23)16-26/h5,8-14,19,28H,3-4,6-7,15,17-18,27H2,1-2H3.
What are the key properties of 2-amino-N-[[4-[(3-cyanoanilino)methyl]phenyl]methyl]-3-cyclopentyl-N,2-dimethylpropanamide?
2-amino-N-[[4-[(3-cyanoanilino)methyl]phenyl]methyl]-3-cyclopentyl-N,2-dimethylpropanamide has a molecular weight of 404.56 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[4-[(3-cyanoanilino)methyl]phenyl]methyl]-3-cyclopentyl-N,2-dimethylpropanamide is sourced from PubChem (CID 143064522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).