1-[(E)-4-(dimethylamino)but-2-enoyl]-N-(3-propan-2-ylphenyl)piperidine-3-carboxamide

C21H31N3O2 — CID 145151033

IUPAC1-[(E)-4-(dimethylamino)but-2-enoyl]-N-(3-propan-2-ylphenyl)piperidine-3-carboxamide
SMILESCC(C)c1cccc(NC(=O)C2CCCN(C(=O)/C=C/CN(C)C)C2)c1
InChIInChI=1S/C21H31N3O2/c1-16(2)17-8-5-10-19(14-17)22-21(26)18-9-6-13-24(15-18)20(25)11-7-12-23(3)4/h5,7-8,10-11,14,16,18H,6,9,12-13,15H2,1-4H3,(H,22,26)/b11-7+
InChIKeyRKNVGYACQXXRBO-YRNVUSSQSA-N
MW357.50 g/mol
LogP3.10
Rot. Bonds6

About 1-[(E)-4-(dimethylamino)but-2-enoyl]-N-(3-propan-2-ylphenyl)piperidine-3-carboxamide

1-[(E)-4-(dimethylamino)but-2-enoyl]-N-(3-propan-2-ylphenyl)piperidine-3-carboxamide (PubChem CID 145151033) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[(E)-4-(dimethylamino)but-2-enoyl]-N-(3-propan-2-ylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(E)-4-(dimethylamino)but-2-enoyl]-N-(3-propan-2-ylphenyl)piperidine-3-carboxamide
PubChem CID145151033
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name1-[(E)-4-(dimethylamino)but-2-enoyl]-N-(3-propan-2-ylphenyl)piperidine-3-carboxamide
SMILESCC(C)c1cccc(NC(=O)C2CCCN(C(=O)/C=C/CN(C)C)C2)c1
InChIInChI=1S/C21H31N3O2/c1-16(2)17-8-5-10-19(14-17)22-21(26)18-9-6-13-24(15-18)20(25)11-7-12-23(3)4/h5,7-8,10-11,14,16,18H,6,9,12-13,15H2,1-4H3,(H,22,26)/b11-7+
InChIKeyRKNVGYACQXXRBO-YRNVUSSQSA-N
XLogP3.10
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-N,1-N-dimethyl-3-N-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 94161105
1-[4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid
CID 138491070
(3S)-1-N,1-N-dimethyl-3-N-[3-(propan-2-ylcarbamoyl)phenyl]piperidine-1,3-dicarboxamide
CID 51956289
(3R)-1-N,1-N-dimethyl-3-N-(4-propan-2-ylphenyl)piperidine-1,3-dicarboxamide
CID 94161545
3-methyl-N-(3-propan-2-ylphenyl)piperidine-1-carboxamide
CID 47199347
3-N-[3-(diethylcarbamoyl)phenyl]-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide
CID 102556035
(3S)-1-acetyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 9039260
N-(3-propan-2-ylphenyl)-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 46573311
(3R)-1-(4-methoxyphenyl)sulfonyl-N-(3-propan-2-ylphenyl)piperidine-3-carboxamide
CID 9226890
N-[3-(1-aminoethyl)phenyl]cyclohexanecarboxamide
CID 16796065
N-[3-(1-aminoethyl)phenyl]cyclopentanecarboxamide
CID 16787772
(3R)-3-N-(3,4-dichlorophenyl)-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide
CID 94161112

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-(dimethylamino)but-2-enoyl]-N-(3-propan-2-ylphenyl)piperidine-3-carboxamide?
The IUPAC name of 1-[(E)-4-(dimethylamino)but-2-enoyl]-N-(3-propan-2-ylphenyl)piperidine-3-carboxamide (CID 145151033) is 1-[(E)-4-(dimethylamino)but-2-enoyl]-N-(3-propan-2-ylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[(E)-4-(dimethylamino)but-2-enoyl]-N-(3-propan-2-ylphenyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[(E)-4-(dimethylamino)but-2-enoyl]-N-(3-propan-2-ylphenyl)piperidine-3-carboxamide is CC(C)c1cccc(NC(=O)C2CCCN(C(=O)/C=C/CN(C)C)C2)c1.
What is the InChIKey of 1-[(E)-4-(dimethylamino)but-2-enoyl]-N-(3-propan-2-ylphenyl)piperidine-3-carboxamide?
The InChIKey is RKNVGYACQXXRBO-YRNVUSSQSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-16(2)17-8-5-10-19(14-17)22-21(26)18-9-6-13-24(15-18)20(25)11-7-12-23(3)4/h5,7-8,10-11,14,16,18H,6,9,12-13,15H2,1-4H3,(H,22,26)/b11-7+.
What are the key properties of 1-[(E)-4-(dimethylamino)but-2-enoyl]-N-(3-propan-2-ylphenyl)piperidine-3-carboxamide?
1-[(E)-4-(dimethylamino)but-2-enoyl]-N-(3-propan-2-ylphenyl)piperidine-3-carboxamide has a molecular weight of 357.50 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(dimethylamino)but-2-enoyl]-N-(3-propan-2-ylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 145151033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).