1-[(E)-3-phenylprop-2-enoyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide

C26H31N3O2 — CID 46461401

IUPAC1-[(E)-3-phenylprop-2-enoyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccc(N2CCCC2)cc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C26H31N3O2/c30-25(13-10-21-6-2-1-3-7-21)29-18-14-23(15-19-29)26(31)27-20-22-8-11-24(12-9-22)28-16-4-5-17-28/h1-3,6-13,23H,4-5,14-20H2,(H,27,31)/b13-10+
InChIKeyQYTILAJLFKYXKH-JLHYYAGUSA-N
MW417.55 g/mol
LogP3.86
Rot. Bonds6

About 1-[(E)-3-phenylprop-2-enoyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide

1-[(E)-3-phenylprop-2-enoyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 46461401) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 1-[(E)-3-phenylprop-2-enoyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-phenylprop-2-enoyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
PubChem CID46461401
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name1-[(E)-3-phenylprop-2-enoyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccc(N2CCCC2)cc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C26H31N3O2/c30-25(13-10-21-6-2-1-3-7-21)29-18-14-23(15-19-29)26(31)27-20-22-8-11-24(12-9-22)28-16-4-5-17-28/h1-3,6-13,23H,4-5,14-20H2,(H,27,31)/b13-10+
InChIKeyQYTILAJLFKYXKH-JLHYYAGUSA-N
XLogP3.86
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(difluoromethoxy)phenyl]methyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 25482613
N-benzyl-1-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 24560077
N-[3-(4-phenylpiperazin-1-yl)propyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 33134437
N-benzyl-1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 26456578
1-[(E)-3-phenylprop-2-enoyl]-N-(5-pyrrolidin-1-yl-2-pyridinyl)piperidine-4-carboxamide
CID 32951936
N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110405067
N-(3-methylbutyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26637084
N-(oxolan-2-ylmethyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 18168423
N-cyclopropyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26693864
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 103598368
N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 9361911
N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 76859310

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-phenylprop-2-enoyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(E)-3-phenylprop-2-enoyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide (CID 46461401) is 1-[(E)-3-phenylprop-2-enoyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(E)-3-phenylprop-2-enoyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(E)-3-phenylprop-2-enoyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide is O=C(NCc1ccc(N2CCCC2)cc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of 1-[(E)-3-phenylprop-2-enoyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is QYTILAJLFKYXKH-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H31N3O2/c30-25(13-10-21-6-2-1-3-7-21)29-18-14-23(15-19-29)26(31)27-20-22-8-11-24(12-9-22)28-16-4-5-17-28/h1-3,6-13,23H,4-5,14-20H2,(H,27,31)/b13-10+.
What are the key properties of 1-[(E)-3-phenylprop-2-enoyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide?
1-[(E)-3-phenylprop-2-enoyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 417.55 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-phenylprop-2-enoyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 46461401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).