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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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).