2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-N,4-dimethylpentanamide

C16H23N3O2 — CID 115342997

IUPAC2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-N,4-dimethylpentanamide
SMILESCNC(=O)C(CC(C)C)NC(=O)/C=C/c1cccc(N)c1
InChIInChI=1S/C16H23N3O2/c1-11(2)9-14(16(21)18-3)19-15(20)8-7-12-5-4-6-13(17)10-12/h4-8,10-11,14H,9,17H2,1-3H3,(H,18,21)(H,19,20)/b8-7+
InChIKeyAVTJJFXHNVKOBM-BQYQJAHWSA-N
MW289.38 g/mol
LogP1.56
Rot. Bonds6

About 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-N,4-dimethylpentanamide

2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-N,4-dimethylpentanamide (PubChem CID 115342997) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-N,4-dimethylpentanamide.

Molecular Properties

Compound Name2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-N,4-dimethylpentanamide
PubChem CID115342997
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-N,4-dimethylpentanamide
SMILESCNC(=O)C(CC(C)C)NC(=O)/C=C/c1cccc(N)c1
InChIInChI=1S/C16H23N3O2/c1-11(2)9-14(16(21)18-3)19-15(20)8-7-12-5-4-6-13(17)10-12/h4-8,10-11,14H,9,17H2,1-3H3,(H,18,21)(H,19,20)/b8-7+
InChIKeyAVTJJFXHNVKOBM-BQYQJAHWSA-N
XLogP1.56
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-aminophenyl)-N-(3-methylpentan-2-yl)prop-2-enamide
CID 115343736
methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731
(E)-3-(3-aminophenyl)-N-hexan-2-ylprop-2-enamide
CID 113290920
(E)-3-(3-aminophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 79023784
(2R)-2-[3-(3-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975626
(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975676
methyl (2R)-4-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pentanoate
CID 2286982
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-N,N-dimethylpropanamide
CID 115342934
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 115343495
(E)-3-(3-aminophenyl)-N-[1-(dimethylamino)-3-methylbutan-2-yl]prop-2-enamide
CID 115343753
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-N,N-diethylpropanamide
CID 115343009
(E)-3-(3-aminophenyl)-N-[1-(diethylamino)propan-2-yl]prop-2-enamide
CID 115343885

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-N,4-dimethylpentanamide?
The IUPAC name of 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-N,4-dimethylpentanamide (CID 115342997) is 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-N,4-dimethylpentanamide.
What is the SMILES notation for 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-N,4-dimethylpentanamide?
The canonical SMILES for 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-N,4-dimethylpentanamide is CNC(=O)C(CC(C)C)NC(=O)/C=C/c1cccc(N)c1.
What is the InChIKey of 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-N,4-dimethylpentanamide?
The InChIKey is AVTJJFXHNVKOBM-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-11(2)9-14(16(21)18-3)19-15(20)8-7-12-5-4-6-13(17)10-12/h4-8,10-11,14H,9,17H2,1-3H3,(H,18,21)(H,19,20)/b8-7+.
What are the key properties of 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-N,4-dimethylpentanamide?
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-N,4-dimethylpentanamide has a molecular weight of 289.38 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-N,4-dimethylpentanamide is sourced from PubChem (CID 115342997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).