N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide

C25H27N3O4 — CID 18734983

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C25H27N3O4/c26-24(31)23(30)21(17-19-9-5-2-6-10-19)27-25(32)20-13-15-28(16-14-20)22(29)12-11-18-7-3-1-4-8-18/h1-12,20-21H,13-17H2,(H2,26,31)(H,27,32)/b12-11+
InChIKeyWSXHOLKYRDDXDX-VAWYXSNFSA-N
MW433.51 g/mol
LogP1.72
Rot. Bonds8

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide (PubChem CID 18734983) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
PubChem CID18734983
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C25H27N3O4/c26-24(31)23(30)21(17-19-9-5-2-6-10-19)27-25(32)20-13-15-28(16-14-20)22(29)12-11-18-7-3-1-4-8-18/h1-12,20-21H,13-17H2,(H2,26,31)(H,27,32)/b12-11+
InChIKeyWSXHOLKYRDDXDX-VAWYXSNFSA-N
XLogP1.72
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 846355
N-cyclopropyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26693864
N-[1-(furan-2-yl)propan-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 55614736
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(cyclobutanecarbonyl)piperidine-4-carboxamide
CID 72864947
tert-butyl 4-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]piperidine-1-carboxylate
CID 48735739
1-[(E)-3-phenylprop-2-enoyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 17491972
N-(3-methylbutyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26637084
N-[1-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 46575630
N-benzyl-1-[(E)-3-phenylprop-2-enoyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 51323600
(2R)-2-[(1-benzoylpiperidine-4-carbonyl)amino]-3-phenylpropanoic acid
CID 119367535
N-[1-(2,4-dichlorophenyl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 17485493
N'-[2-(4-fluorophenyl)acetyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbohydrazide
CID 43005507

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide (CID 18734983) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide is NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The InChIKey is WSXHOLKYRDDXDX-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H27N3O4/c26-24(31)23(30)21(17-19-9-5-2-6-10-19)27-25(32)20-13-15-28(16-14-20)22(29)12-11-18-7-3-1-4-8-18/h1-12,20-21H,13-17H2,(H2,26,31)(H,27,32)/b12-11+.
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide is sourced from PubChem (CID 18734983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).