N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide

C25H27N3O3 — CID 9361387

IUPACN-[4-(2-oxopyrrolidin-1-yl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc(N2CCCC2=O)cc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C25H27N3O3/c29-23(13-8-19-5-2-1-3-6-19)27-17-14-20(15-18-27)25(31)26-21-9-11-22(12-10-21)28-16-4-7-24(28)30/h1-3,5-6,8-13,20H,4,7,14-18H2,(H,26,31)/b13-8+
InChIKeyBERURUOVHMHXKD-MDWZMJQESA-N
MW417.51 g/mol
LogP3.70
Rot. Bonds5

About N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide

N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide (PubChem CID 9361387) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2-oxopyrrolidin-1-yl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
PubChem CID9361387
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC NameN-[4-(2-oxopyrrolidin-1-yl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc(N2CCCC2=O)cc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C25H27N3O3/c29-23(13-8-19-5-2-1-3-6-19)27-17-14-20(15-18-27)25(31)26-21-9-11-22(12-10-21)28-16-4-7-24(28)30/h1-3,5-6,8-13,20H,4,7,14-18H2,(H,26,31)/b13-8+
InChIKeyBERURUOVHMHXKD-MDWZMJQESA-N
XLogP3.70
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.70
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

N-[4-(2-oxopyrrolidin-1-yl)phenyl]cyclopropanecarboxamide
CID 7686385
tert-butyl 4-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 36570789
1-[(E)-3-phenylprop-2-enoyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 46522990
N-[3-(cyclopropanecarbonylamino)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 38326782
1-[(E)-3-phenylprop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 26500394
N-[4-(methylsulfamoyl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26715414
N-[4-[1-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 46595098
1-[(E)-3-phenylprop-2-enoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]piperidine-4-carboxamide
CID 46693006
1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 9051294
1-[(E)-3-phenylprop-2-enoyl]-N-(5-pyrrolidin-1-yl-2-pyridinyl)piperidine-4-carboxamide
CID 32951936
N-(2-chlorophenyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26574940
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 55381351

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The IUPAC name of N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide (CID 9361387) is N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The canonical SMILES for N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide is O=C(Nc1ccc(N2CCCC2=O)cc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The InChIKey is BERURUOVHMHXKD-MDWZMJQESA-N. The full InChI is InChI=1S/C25H27N3O3/c29-23(13-8-19-5-2-1-3-6-19)27-17-14-20(15-18-27)25(31)26-21-9-11-22(12-10-21)28-16-4-7-24(28)30/h1-3,5-6,8-13,20H,4,7,14-18H2,(H,26,31)/b13-8+.
What are the key properties of N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide is sourced from PubChem (CID 9361387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).