2-[3-(4-aminophenyl)phenyl]-N-(cyanomethyl)-4-methylpentanamide

C20H23N3O — CID 18628689

IUPAC2-[3-(4-aminophenyl)phenyl]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N)cc2)c1
InChIInChI=1S/C20H23N3O/c1-14(2)12-19(20(24)23-11-10-21)17-5-3-4-16(13-17)15-6-8-18(22)9-7-15/h3-9,13-14,19H,11-12,22H2,1-2H3,(H,23,24)
InChIKeyJSVMYLCBLKPPRU-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.71
Rot. Bonds6

About 2-[3-(4-aminophenyl)phenyl]-N-(cyanomethyl)-4-methylpentanamide

2-[3-(4-aminophenyl)phenyl]-N-(cyanomethyl)-4-methylpentanamide (PubChem CID 18628689) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-[3-(4-aminophenyl)phenyl]-N-(cyanomethyl)-4-methylpentanamide.

Molecular Properties

Compound Name2-[3-(4-aminophenyl)phenyl]-N-(cyanomethyl)-4-methylpentanamide
PubChem CID18628689
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name2-[3-(4-aminophenyl)phenyl]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N)cc2)c1
InChIInChI=1S/C20H23N3O/c1-14(2)12-19(20(24)23-11-10-21)17-5-3-4-16(13-17)15-6-8-18(22)9-7-15/h3-9,13-14,19H,11-12,22H2,1-2H3,(H,23,24)
InChIKeyJSVMYLCBLKPPRU-UHFFFAOYSA-N
XLogP3.71
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-4-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]pentanamide
CID 18628717
2-[3-(4-aminophenyl)phenyl]-4-methylpentanoic acid
CID 18628812
2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 18628809
N-(cyanomethyl)-2-[3-(1H-indol-5-yl)phenyl]-4-methylpentanamide
CID 10154619
tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]carbamate
CID 18628712
tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]-N-methylcarbamate
CID 87717486
N-(cyanomethyl)-4-methyl-2-phenylpentanamide
CID 173145638
(2R)-2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 11070333
N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]pentanamide
CID 10227006
4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzoic acid;N,1-dimethylpyrrolidin-3-amine
CID 172682550
(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]pentanamide
CID 59040852
N-(cyanomethyl)-2-[3-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]-4-methylpentanamide
CID 10182349

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminophenyl)phenyl]-N-(cyanomethyl)-4-methylpentanamide?
The IUPAC name of 2-[3-(4-aminophenyl)phenyl]-N-(cyanomethyl)-4-methylpentanamide (CID 18628689) is 2-[3-(4-aminophenyl)phenyl]-N-(cyanomethyl)-4-methylpentanamide.
What is the SMILES notation for 2-[3-(4-aminophenyl)phenyl]-N-(cyanomethyl)-4-methylpentanamide?
The canonical SMILES for 2-[3-(4-aminophenyl)phenyl]-N-(cyanomethyl)-4-methylpentanamide is CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N)cc2)c1.
What is the InChIKey of 2-[3-(4-aminophenyl)phenyl]-N-(cyanomethyl)-4-methylpentanamide?
The InChIKey is JSVMYLCBLKPPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-14(2)12-19(20(24)23-11-10-21)17-5-3-4-16(13-17)15-6-8-18(22)9-7-15/h3-9,13-14,19H,11-12,22H2,1-2H3,(H,23,24).
What are the key properties of 2-[3-(4-aminophenyl)phenyl]-N-(cyanomethyl)-4-methylpentanamide?
2-[3-(4-aminophenyl)phenyl]-N-(cyanomethyl)-4-methylpentanamide has a molecular weight of 321.42 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-aminophenyl)phenyl]-N-(cyanomethyl)-4-methylpentanamide is sourced from PubChem (CID 18628689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).