4-[4-(N-ethylanilino)-4-prop-1-en-2-ylpiperidin-1-yl]-2,2-diphenylbutanenitrile

C32H37N3 — CID 89211247

IUPAC4-[4-(N-ethylanilino)-4-prop-1-en-2-ylpiperidin-1-yl]-2,2-diphenylbutanenitrile
SMILESC=C(C)C1(N(CC)c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H37N3/c1-4-35(30-18-12-7-13-19-30)32(27(2)3)21-24-34(25-22-32)23-20-31(26-33,28-14-8-5-9-15-28)29-16-10-6-11-17-29/h5-19H,2,4,20-25H2,1,3H3
InChIKeyHELXKTVZEMKOLD-UHFFFAOYSA-N
MW463.67 g/mol
LogP6.82
Rot. Bonds9

About 4-[4-(N-ethylanilino)-4-prop-1-en-2-ylpiperidin-1-yl]-2,2-diphenylbutanenitrile

4-[4-(N-ethylanilino)-4-prop-1-en-2-ylpiperidin-1-yl]-2,2-diphenylbutanenitrile (PubChem CID 89211247) has the molecular formula C32H37N3 and a molecular weight of 463.67 g/mol. Its IUPAC name is 4-[4-(N-ethylanilino)-4-prop-1-en-2-ylpiperidin-1-yl]-2,2-diphenylbutanenitrile.

Molecular Properties

Compound Name4-[4-(N-ethylanilino)-4-prop-1-en-2-ylpiperidin-1-yl]-2,2-diphenylbutanenitrile
PubChem CID89211247
Molecular FormulaC32H37N3
Molecular Weight463.67 g/mol
Exact Mass463.30
IUPAC Name4-[4-(N-ethylanilino)-4-prop-1-en-2-ylpiperidin-1-yl]-2,2-diphenylbutanenitrile
SMILESC=C(C)C1(N(CC)c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H37N3/c1-4-35(30-18-12-7-13-19-30)32(27(2)3)21-24-34(25-22-32)23-20-31(26-33,28-14-8-5-9-15-28)29-16-10-6-11-17-29/h5-19H,2,4,20-25H2,1,3H3
InChIKeyHELXKTVZEMKOLD-UHFFFAOYSA-N
XLogP6.82
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.67
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-diphenylbutanenitrile
CID 154841334
4-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile
CID 133138266
4-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile
CID 72858337
4-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-2,2-diphenylbutanenitrile;hydrochloride
CID 13476111
4-[4-(4-hydroxyphenyl)piperazin-1-yl]-2,2-diphenylbutanenitrile
CID 112799666
methane;4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2,2-diphenylbutanenitrile
CID 161050495
2-[8-(3-cyano-3,3-diphenylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid;N,N-dimethyl-4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2,2-diphenylbutanamide;4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2,2-diphenylbutanenitrile
CID 162043028
4-[1-(4-cyano-4,4-diphenylbutyl)-4-hydroxypiperidin-4-yl]benzonitrile
CID 10789018
5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile;hydrochloride
CID 56972186
butyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate;2-methylsulfanylethanol
CID 67627243
4-(2-ethylimidazol-1-yl)-2,2-diphenylbutanenitrile
CID 100942188
4-(4-hydroxy-4-phenylpiperidin-1-yl)-N,N-dimethyl-2,2-diphenylbutanamide
CID 91356446

Frequently Asked Questions

What is the IUPAC name of 4-[4-(N-ethylanilino)-4-prop-1-en-2-ylpiperidin-1-yl]-2,2-diphenylbutanenitrile?
The IUPAC name of 4-[4-(N-ethylanilino)-4-prop-1-en-2-ylpiperidin-1-yl]-2,2-diphenylbutanenitrile (CID 89211247) is 4-[4-(N-ethylanilino)-4-prop-1-en-2-ylpiperidin-1-yl]-2,2-diphenylbutanenitrile.
What is the SMILES notation for 4-[4-(N-ethylanilino)-4-prop-1-en-2-ylpiperidin-1-yl]-2,2-diphenylbutanenitrile?
The canonical SMILES for 4-[4-(N-ethylanilino)-4-prop-1-en-2-ylpiperidin-1-yl]-2,2-diphenylbutanenitrile is C=C(C)C1(N(CC)c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-[4-(N-ethylanilino)-4-prop-1-en-2-ylpiperidin-1-yl]-2,2-diphenylbutanenitrile?
The InChIKey is HELXKTVZEMKOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3/c1-4-35(30-18-12-7-13-19-30)32(27(2)3)21-24-34(25-22-32)23-20-31(26-33,28-14-8-5-9-15-28)29-16-10-6-11-17-29/h5-19H,2,4,20-25H2,1,3H3.
What are the key properties of 4-[4-(N-ethylanilino)-4-prop-1-en-2-ylpiperidin-1-yl]-2,2-diphenylbutanenitrile?
4-[4-(N-ethylanilino)-4-prop-1-en-2-ylpiperidin-1-yl]-2,2-diphenylbutanenitrile has a molecular weight of 463.67 g/mol, XLogP of 6.82, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(N-ethylanilino)-4-prop-1-en-2-ylpiperidin-1-yl]-2,2-diphenylbutanenitrile is sourced from PubChem (CID 89211247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).