(4S)-4-phenyl-4-[(1-phenylpiperidin-4-yl)amino]butanenitrile

C21H25N3 — CID 124514875

IUPAC(4S)-4-phenyl-4-[(1-phenylpiperidin-4-yl)amino]butanenitrile
SMILESN#CCC[C@H](NC1CCN(c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C21H25N3/c22-15-7-12-21(18-8-3-1-4-9-18)23-19-13-16-24(17-14-19)20-10-5-2-6-11-20/h1-6,8-11,19,21,23H,7,12-14,16-17H2/t21-/m0/s1
InChIKeyBNLGXXZDVSNCKT-NRFANRHFSA-N
MW319.45 g/mol
LogP4.29
Rot. Bonds6

About (4S)-4-phenyl-4-[(1-phenylpiperidin-4-yl)amino]butanenitrile

(4S)-4-phenyl-4-[(1-phenylpiperidin-4-yl)amino]butanenitrile (PubChem CID 124514875) has the molecular formula C21H25N3 and a molecular weight of 319.45 g/mol. Its IUPAC name is (4S)-4-phenyl-4-[(1-phenylpiperidin-4-yl)amino]butanenitrile.

Molecular Properties

Compound Name(4S)-4-phenyl-4-[(1-phenylpiperidin-4-yl)amino]butanenitrile
PubChem CID124514875
Molecular FormulaC21H25N3
Molecular Weight319.45 g/mol
Exact Mass319.20
IUPAC Name(4S)-4-phenyl-4-[(1-phenylpiperidin-4-yl)amino]butanenitrile
SMILESN#CCC[C@H](NC1CCN(c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C21H25N3/c22-15-7-12-21(18-8-3-1-4-9-18)23-19-13-16-24(17-14-19)20-10-5-2-6-11-20/h1-6,8-11,19,21,23H,7,12-14,16-17H2/t21-/m0/s1
InChIKeyBNLGXXZDVSNCKT-NRFANRHFSA-N
XLogP4.29
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-N-(1-phenylbutyl)piperidin-4-amine
CID 43224635
N-(1-phenylbutyl)-1-propan-2-ylpiperidin-4-amine
CID 43182970
1-[4-(1-phenylbutylamino)piperidin-1-yl]ethanone
CID 43224633
N-hex-5-yn-3-yl-1-phenylpiperidin-4-amine
CID 103786007
1-(2-hydroxy-1-phenylethyl)-3-(1-phenylpyrrolidin-3-yl)urea
CID 111106612
4-(1-phenylbutylamino)piperidine-1-carboxamide
CID 43785944
N-(4-ethylsulfanylbutan-2-yl)-1-phenylpiperidin-4-amine
CID 103787492
N-pent-4-en-2-yl-1-phenylpiperidin-4-amine
CID 103902346
3-[1-hydroxy-2-[(1-phenylpiperidin-4-yl)amino]ethyl]phenol
CID 91038592
N-(1-methoxybutan-2-yl)-1-phenylpiperidin-4-amine
CID 103778420
N-(1-methylsulfonylpropan-2-yl)-1-phenylpiperidin-4-amine
CID 103902239
1-methyl-N-(3-methyl-1-phenylbutyl)piperidin-4-amine
CID 43216052

Frequently Asked Questions

What is the IUPAC name of (4S)-4-phenyl-4-[(1-phenylpiperidin-4-yl)amino]butanenitrile?
The IUPAC name of (4S)-4-phenyl-4-[(1-phenylpiperidin-4-yl)amino]butanenitrile (CID 124514875) is (4S)-4-phenyl-4-[(1-phenylpiperidin-4-yl)amino]butanenitrile.
What is the SMILES notation for (4S)-4-phenyl-4-[(1-phenylpiperidin-4-yl)amino]butanenitrile?
The canonical SMILES for (4S)-4-phenyl-4-[(1-phenylpiperidin-4-yl)amino]butanenitrile is N#CCC[C@H](NC1CCN(c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of (4S)-4-phenyl-4-[(1-phenylpiperidin-4-yl)amino]butanenitrile?
The InChIKey is BNLGXXZDVSNCKT-NRFANRHFSA-N. The full InChI is InChI=1S/C21H25N3/c22-15-7-12-21(18-8-3-1-4-9-18)23-19-13-16-24(17-14-19)20-10-5-2-6-11-20/h1-6,8-11,19,21,23H,7,12-14,16-17H2/t21-/m0/s1.
What are the key properties of (4S)-4-phenyl-4-[(1-phenylpiperidin-4-yl)amino]butanenitrile?
(4S)-4-phenyl-4-[(1-phenylpiperidin-4-yl)amino]butanenitrile has a molecular weight of 319.45 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-phenyl-4-[(1-phenylpiperidin-4-yl)amino]butanenitrile is sourced from PubChem (CID 124514875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).