3-[4-[(1-cyclopentylpiperidin-4-yl)methyl-prop-1-en-2-ylamino]phenyl]benzonitrile

C27H33N3 — CID 142154628

IUPAC3-[4-[(1-cyclopentylpiperidin-4-yl)methyl-prop-1-en-2-ylamino]phenyl]benzonitrile
SMILESC=C(C)N(CC1CCN(C2CCCC2)CC1)c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C27H33N3/c1-21(2)30(20-22-14-16-29(17-15-22)26-8-3-4-9-26)27-12-10-24(11-13-27)25-7-5-6-23(18-25)19-28/h5-7,10-13,18,22,26H,1,3-4,8-9,14-17,20H2,2H3
InChIKeyLKUKGWDDAQADFY-UHFFFAOYSA-N
MW399.58 g/mol
LogP6.22
Rot. Bonds6

About 3-[4-[(1-cyclopentylpiperidin-4-yl)methyl-prop-1-en-2-ylamino]phenyl]benzonitrile

3-[4-[(1-cyclopentylpiperidin-4-yl)methyl-prop-1-en-2-ylamino]phenyl]benzonitrile (PubChem CID 142154628) has the molecular formula C27H33N3 and a molecular weight of 399.58 g/mol. Its IUPAC name is 3-[4-[(1-cyclopentylpiperidin-4-yl)methyl-prop-1-en-2-ylamino]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(1-cyclopentylpiperidin-4-yl)methyl-prop-1-en-2-ylamino]phenyl]benzonitrile
PubChem CID142154628
Molecular FormulaC27H33N3
Molecular Weight399.58 g/mol
Exact Mass399.27
IUPAC Name3-[4-[(1-cyclopentylpiperidin-4-yl)methyl-prop-1-en-2-ylamino]phenyl]benzonitrile
SMILESC=C(C)N(CC1CCN(C2CCCC2)CC1)c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C27H33N3/c1-21(2)30(20-22-14-16-29(17-15-22)26-8-3-4-9-26)27-12-10-24(11-13-27)25-7-5-6-23(18-25)19-28/h5-7,10-13,18,22,26H,1,3-4,8-9,14-17,20H2,2H3
InChIKeyLKUKGWDDAQADFY-UHFFFAOYSA-N
XLogP6.22
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3-methoxyphenyl)urea
CID 11306487
1-[4-(3-cyanophenyl)phenyl]-1-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 59037234
3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(1-ethylpiperidin-4-yl)ethyl]urea
CID 59037289
[2-(3-cyanophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411288
N-[1-[2-[4-(3-cyanophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]piperidin-4-yl]acetamide
CID 59037368
4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzonitrile
CID 58940734
3-[(4-cyclopentylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 60745013
1-[(1R)-1-(3-cyanophenyl)ethyl]-3-(1-cyclopentylpiperidin-4-yl)urea
CID 97088779
1-[[4-(3-cyanophenyl)phenyl]methyl]-3-(1-hydroxy-2-methylpropan-2-yl)-1-[2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]ethyl]urea
CID 16745305
1-[4-(3-cyanophenyl)phenyl]-1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 59037300
1-[4-(3-cyanophenyl)phenyl]-1-[2-(2-cyanopyrrolidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 142154702
3-[(4-cyclobutyl-2-propan-2-ylpiperazin-1-yl)methyl]benzonitrile
CID 134204297

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-cyclopentylpiperidin-4-yl)methyl-prop-1-en-2-ylamino]phenyl]benzonitrile?
The IUPAC name of 3-[4-[(1-cyclopentylpiperidin-4-yl)methyl-prop-1-en-2-ylamino]phenyl]benzonitrile (CID 142154628) is 3-[4-[(1-cyclopentylpiperidin-4-yl)methyl-prop-1-en-2-ylamino]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[(1-cyclopentylpiperidin-4-yl)methyl-prop-1-en-2-ylamino]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[(1-cyclopentylpiperidin-4-yl)methyl-prop-1-en-2-ylamino]phenyl]benzonitrile is C=C(C)N(CC1CCN(C2CCCC2)CC1)c1ccc(-c2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[4-[(1-cyclopentylpiperidin-4-yl)methyl-prop-1-en-2-ylamino]phenyl]benzonitrile?
The InChIKey is LKUKGWDDAQADFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3/c1-21(2)30(20-22-14-16-29(17-15-22)26-8-3-4-9-26)27-12-10-24(11-13-27)25-7-5-6-23(18-25)19-28/h5-7,10-13,18,22,26H,1,3-4,8-9,14-17,20H2,2H3.
What are the key properties of 3-[4-[(1-cyclopentylpiperidin-4-yl)methyl-prop-1-en-2-ylamino]phenyl]benzonitrile?
3-[4-[(1-cyclopentylpiperidin-4-yl)methyl-prop-1-en-2-ylamino]phenyl]benzonitrile has a molecular weight of 399.58 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-cyclopentylpiperidin-4-yl)methyl-prop-1-en-2-ylamino]phenyl]benzonitrile is sourced from PubChem (CID 142154628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).