(Z)-3-(N-benzylanilino)-2-(4-benzylpiperidine-1-carbonyl)prop-2-enenitrile

C29H29N3O — CID 108838225

IUPAC(Z)-3-(N-benzylanilino)-2-(4-benzylpiperidine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C/N(Cc1ccccc1)c1ccccc1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C29H29N3O/c30-21-27(23-32(28-14-8-3-9-15-28)22-26-12-6-2-7-13-26)29(33)31-18-16-25(17-19-31)20-24-10-4-1-5-11-24/h1-15,23,25H,16-20,22H2/b27-23-
InChIKeyVINCPDIXYXXWJH-VYIQYICTSA-N
MW435.57 g/mol
LogP5.58
Rot. Bonds7

About (Z)-3-(N-benzylanilino)-2-(4-benzylpiperidine-1-carbonyl)prop-2-enenitrile

(Z)-3-(N-benzylanilino)-2-(4-benzylpiperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 108838225) has the molecular formula C29H29N3O and a molecular weight of 435.57 g/mol. Its IUPAC name is (Z)-3-(N-benzylanilino)-2-(4-benzylpiperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(N-benzylanilino)-2-(4-benzylpiperidine-1-carbonyl)prop-2-enenitrile
PubChem CID108838225
Molecular FormulaC29H29N3O
Molecular Weight435.57 g/mol
Exact Mass435.23
IUPAC Name(Z)-3-(N-benzylanilino)-2-(4-benzylpiperidine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C/N(Cc1ccccc1)c1ccccc1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C29H29N3O/c30-21-27(23-32(28-14-8-3-9-15-28)22-26-12-6-2-7-13-26)29(33)31-18-16-25(17-19-31)20-24-10-4-1-5-11-24/h1-15,23,25H,16-20,22H2/b27-23-
InChIKeyVINCPDIXYXXWJH-VYIQYICTSA-N
XLogP5.58
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid
CID 108832281
(Z)-3-(N-benzylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108819996
ethyl 1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
CID 108831170
(Z)-3-(4-benzylpiperidin-1-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843608
N-[2-[[(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]ethyl]acetamide
CID 108838268
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(4-phenoxyanilino)prop-2-enenitrile
CID 108838098
(Z)-3-(dibenzylamino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843721
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile
CID 108838317
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile
CID 108838150
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[(3-bromophenyl)methylamino]prop-2-enenitrile
CID 108838342
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(2,5-difluoroanilino)prop-2-enenitrile
CID 108838324
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(N-ethylanilino)prop-2-enenitrile
CID 108863886

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(N-benzylanilino)-2-(4-benzylpiperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(N-benzylanilino)-2-(4-benzylpiperidine-1-carbonyl)prop-2-enenitrile (CID 108838225) is (Z)-3-(N-benzylanilino)-2-(4-benzylpiperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(N-benzylanilino)-2-(4-benzylpiperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(N-benzylanilino)-2-(4-benzylpiperidine-1-carbonyl)prop-2-enenitrile is N#C/C(=C/N(Cc1ccccc1)c1ccccc1)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (Z)-3-(N-benzylanilino)-2-(4-benzylpiperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is VINCPDIXYXXWJH-VYIQYICTSA-N. The full InChI is InChI=1S/C29H29N3O/c30-21-27(23-32(28-14-8-3-9-15-28)22-26-12-6-2-7-13-26)29(33)31-18-16-25(17-19-31)20-24-10-4-1-5-11-24/h1-15,23,25H,16-20,22H2/b27-23-.
What are the key properties of (Z)-3-(N-benzylanilino)-2-(4-benzylpiperidine-1-carbonyl)prop-2-enenitrile?
(Z)-3-(N-benzylanilino)-2-(4-benzylpiperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 435.57 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(N-benzylanilino)-2-(4-benzylpiperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108838225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).