1-[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidine-4-carbonyl]piperidine-4-carbonitrile

C26H30ClN3O — CID 134799329

IUPAC1-[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidine-4-carbonyl]piperidine-4-carbonitrile
SMILESCc1ccc(-c2ccccc2CN2CCC(C(=O)N3CCC(C#N)CC3)CC2)cc1Cl
InChIInChI=1S/C26H30ClN3O/c1-19-6-7-22(16-25(19)27)24-5-3-2-4-23(24)18-29-12-10-21(11-13-29)26(31)30-14-8-20(17-28)9-15-30/h2-7,16,20-21H,8-15,18H2,1H3
InChIKeyDMZKKBGDOLPGOY-UHFFFAOYSA-N
MW436.00 g/mol
LogP5.29
Rot. Bonds4

About 1-[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidine-4-carbonyl]piperidine-4-carbonitrile

1-[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidine-4-carbonyl]piperidine-4-carbonitrile (PubChem CID 134799329) has the molecular formula C26H30ClN3O and a molecular weight of 436.00 g/mol. Its IUPAC name is 1-[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidine-4-carbonyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidine-4-carbonyl]piperidine-4-carbonitrile
PubChem CID134799329
Molecular FormulaC26H30ClN3O
Molecular Weight436.00 g/mol
Exact Mass435.21
IUPAC Name1-[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidine-4-carbonyl]piperidine-4-carbonitrile
SMILESCc1ccc(-c2ccccc2CN2CCC(C(=O)N3CCC(C#N)CC3)CC2)cc1Cl
InChIInChI=1S/C26H30ClN3O/c1-19-6-7-22(16-25(19)27)24-5-3-2-4-23(24)18-29-12-10-21(11-13-29)26(31)30-14-8-20(17-28)9-15-30/h2-7,16,20-21H,8-15,18H2,1H3
InChIKeyDMZKKBGDOLPGOY-UHFFFAOYSA-N
XLogP5.29
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.00
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidine-4-carbonyl]piperidine-4-carbonitrile with MolForge

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Related Compounds

1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(cyclopropylmethyl)piperidine-4-carboxamide
CID 134801733
[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25250006
[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 134796278
1-[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 45019892
(4-benzylpiperazin-1-yl)-[1-[(2-methylphenyl)methyl]piperidin-4-yl]methanone
CID 45019515
piperidin-1-yl-[1-[(2-pyridin-3-ylphenyl)methyl]piperidin-4-yl]methanone
CID 134801404
(4-phenylpiperidin-1-yl)-[1-[(2-pyridin-3-ylphenyl)methyl]piperidin-4-yl]methanone
CID 134800699
1-[4-(2-chlorophenyl)butanoyl]piperidine-4-carbonitrile
CID 110409909
(2-chlorophenyl)methyl 4-cyanopiperidine-1-carboxylate
CID 174832128
ethyl 1-[1-[(2-hydroxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 4223675
2-[[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl]benzonitrile
CID 56810172
[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-(3,3-dimethylpiperidin-1-yl)methanone
CID 45019436

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidine-4-carbonyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidine-4-carbonyl]piperidine-4-carbonitrile (CID 134799329) is 1-[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidine-4-carbonyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidine-4-carbonyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidine-4-carbonyl]piperidine-4-carbonitrile is Cc1ccc(-c2ccccc2CN2CCC(C(=O)N3CCC(C#N)CC3)CC2)cc1Cl.
What is the InChIKey of 1-[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidine-4-carbonyl]piperidine-4-carbonitrile?
The InChIKey is DMZKKBGDOLPGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O/c1-19-6-7-22(16-25(19)27)24-5-3-2-4-23(24)18-29-12-10-21(11-13-29)26(31)30-14-8-20(17-28)9-15-30/h2-7,16,20-21H,8-15,18H2,1H3.
What are the key properties of 1-[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidine-4-carbonyl]piperidine-4-carbonitrile?
1-[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidine-4-carbonyl]piperidine-4-carbonitrile has a molecular weight of 436.00 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidine-4-carbonyl]piperidine-4-carbonitrile is sourced from PubChem (CID 134799329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).