3-[acetyl(butan-2-yl)amino]-N-(2-cyanophenyl)propanamide

C16H21N3O2 — CID 113116297

IUPAC3-[acetyl(butan-2-yl)amino]-N-(2-cyanophenyl)propanamide
SMILESCCC(C)N(CCC(=O)Nc1ccccc1C#N)C(C)=O
InChIInChI=1S/C16H21N3O2/c1-4-12(2)19(13(3)20)10-9-16(21)18-15-8-6-5-7-14(15)11-17/h5-8,12H,4,9-10H2,1-3H3,(H,18,21)
InChIKeyAMAQSQCMXTWTSL-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.53
Rot. Bonds6

About 3-[acetyl(butan-2-yl)amino]-N-(2-cyanophenyl)propanamide

3-[acetyl(butan-2-yl)amino]-N-(2-cyanophenyl)propanamide (PubChem CID 113116297) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[acetyl(butan-2-yl)amino]-N-(2-cyanophenyl)propanamide.

Molecular Properties

Compound Name3-[acetyl(butan-2-yl)amino]-N-(2-cyanophenyl)propanamide
PubChem CID113116297
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-[acetyl(butan-2-yl)amino]-N-(2-cyanophenyl)propanamide
SMILESCCC(C)N(CCC(=O)Nc1ccccc1C#N)C(C)=O
InChIInChI=1S/C16H21N3O2/c1-4-12(2)19(13(3)20)10-9-16(21)18-15-8-6-5-7-14(15)11-17/h5-8,12H,4,9-10H2,1-3H3,(H,18,21)
InChIKeyAMAQSQCMXTWTSL-UHFFFAOYSA-N
XLogP2.53
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[acetyl(1-phenylethyl)amino]-N-(2-cyanophenyl)propanamide
CID 113119056
N-(2-cyanophenyl)-3-[methyl(2-methylbutyl)amino]propanamide
CID 43295810
3-[acetyl(butan-2-yl)amino]-N-(2,3-dimethylphenyl)propanamide
CID 113116210
3-[N-acetyl-2,6-di(propan-2-yl)anilino]-N-(2-cyanophenyl)propanamide
CID 113133155
3-(N-acetyl-2,6-diethylanilino)-N-(2-cyanophenyl)propanamide
CID 113126234
N-(2-cyanophenyl)-3-[3-(dimethylamino)propyl-methylamino]propanamide
CID 63694009
N-(2-cyanophenyl)-3-[cyclopropyl(ethyl)amino]propanamide
CID 43264184
N-(2-cyanophenyl)-3-(N-ethylanilino)propanamide
CID 43824183
3-[acetyl(cycloheptyl)amino]-N-(2-cyanophenyl)propanamide
CID 113122793
N-(2-cyanophenyl)-2-[methyl(propyl)amino]propanamide
CID 43271243
N-(2-cyanophenyl)-3-[5-hydroxypentyl(methyl)amino]propanamide
CID 107199658
2-[[3-(2-cyanoanilino)-3-oxopropyl]-ethylamino]acetic acid
CID 61012302

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(butan-2-yl)amino]-N-(2-cyanophenyl)propanamide?
The IUPAC name of 3-[acetyl(butan-2-yl)amino]-N-(2-cyanophenyl)propanamide (CID 113116297) is 3-[acetyl(butan-2-yl)amino]-N-(2-cyanophenyl)propanamide.
What is the SMILES notation for 3-[acetyl(butan-2-yl)amino]-N-(2-cyanophenyl)propanamide?
The canonical SMILES for 3-[acetyl(butan-2-yl)amino]-N-(2-cyanophenyl)propanamide is CCC(C)N(CCC(=O)Nc1ccccc1C#N)C(C)=O.
What is the InChIKey of 3-[acetyl(butan-2-yl)amino]-N-(2-cyanophenyl)propanamide?
The InChIKey is AMAQSQCMXTWTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-4-12(2)19(13(3)20)10-9-16(21)18-15-8-6-5-7-14(15)11-17/h5-8,12H,4,9-10H2,1-3H3,(H,18,21).
What are the key properties of 3-[acetyl(butan-2-yl)amino]-N-(2-cyanophenyl)propanamide?
3-[acetyl(butan-2-yl)amino]-N-(2-cyanophenyl)propanamide has a molecular weight of 287.36 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(butan-2-yl)amino]-N-(2-cyanophenyl)propanamide is sourced from PubChem (CID 113116297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).