N-[2-[3-(4-cyanophenyl)propanoylamino]ethyl]-2-methylpropanamide

C16H21N3O2 — CID 33121519

IUPACN-[2-[3-(4-cyanophenyl)propanoylamino]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCNC(=O)CCc1ccc(C#N)cc1
InChIInChI=1S/C16H21N3O2/c1-12(2)16(21)19-10-9-18-15(20)8-7-13-3-5-14(11-17)6-4-13/h3-6,12H,7-10H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyRKIZVYDZTZDLTP-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.38
Rot. Bonds7

About N-[2-[3-(4-cyanophenyl)propanoylamino]ethyl]-2-methylpropanamide

N-[2-[3-(4-cyanophenyl)propanoylamino]ethyl]-2-methylpropanamide (PubChem CID 33121519) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[2-[3-(4-cyanophenyl)propanoylamino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[3-(4-cyanophenyl)propanoylamino]ethyl]-2-methylpropanamide
PubChem CID33121519
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-[2-[3-(4-cyanophenyl)propanoylamino]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCNC(=O)CCc1ccc(C#N)cc1
InChIInChI=1S/C16H21N3O2/c1-12(2)16(21)19-10-9-18-15(20)8-7-13-3-5-14(11-17)6-4-13/h3-6,12H,7-10H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyRKIZVYDZTZDLTP-UHFFFAOYSA-N
XLogP1.38
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-[3-(4-cyanophenyl)propanoylamino]ethyl]-2-methylpropanamide 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

N-[(4-cyanophenyl)methyl]-3-(4-hydroxyphenyl)propanamide
CID 110483851
3-[2-(4-cyanophenyl)ethylamino]-3-oxopropanoic acid
CID 19926322
2-[[2-(4-cyanophenyl)acetyl]amino]-N-propylpropanamide
CID 62404547
3-(4-cyanophenyl)-N-[(1-hydroxycyclopentyl)methyl]propanamide
CID 111333105
3-(4-cyanophenyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]propanamide
CID 86916563
3-(4-cyanophenyl)propanoic acid;ethane
CID 143422626
N-(3-cyanopropyl)-3-(4-methylphenyl)propanamide
CID 55102075
N-[3-(4-cyanophenyl)propyl]-3,3-dihydroxypropanamide
CID 154724556
3-(4-cyanophenyl)-N-[2-[7-[2-(4-cyanophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]propanamide
CID 69401630
N-(4-cyanobutyl)-3-(4-methylphenyl)propanamide
CID 63284353
2-(4-cyanophenyl)ethylcarbamic acid
CID 67243316
3-(4-cyanophenyl)-N-[4-(2-methylpiperidin-1-yl)butyl]propanamide
CID 47036264

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-cyanophenyl)propanoylamino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[3-(4-cyanophenyl)propanoylamino]ethyl]-2-methylpropanamide (CID 33121519) is N-[2-[3-(4-cyanophenyl)propanoylamino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[3-(4-cyanophenyl)propanoylamino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[3-(4-cyanophenyl)propanoylamino]ethyl]-2-methylpropanamide is CC(C)C(=O)NCCNC(=O)CCc1ccc(C#N)cc1.
What is the InChIKey of N-[2-[3-(4-cyanophenyl)propanoylamino]ethyl]-2-methylpropanamide?
The InChIKey is RKIZVYDZTZDLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12(2)16(21)19-10-9-18-15(20)8-7-13-3-5-14(11-17)6-4-13/h3-6,12H,7-10H2,1-2H3,(H,18,20)(H,19,21).
What are the key properties of N-[2-[3-(4-cyanophenyl)propanoylamino]ethyl]-2-methylpropanamide?
N-[2-[3-(4-cyanophenyl)propanoylamino]ethyl]-2-methylpropanamide has a molecular weight of 287.36 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-cyanophenyl)propanoylamino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 33121519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).