1-[4-[4-(cyclobutylmethyl)piperazin-1-yl]-3-(4,4-dimethylcyclohexyl)phenyl]piperidine-4-carbonitrile;hydrochloride

C29H45ClN4 — CID 23142654

IUPAC1-[4-[4-(cyclobutylmethyl)piperazin-1-yl]-3-(4,4-dimethylcyclohexyl)phenyl]piperidine-4-carbonitrile;hydrochloride
SMILESCC1(C)CCC(c2cc(N3CCC(C#N)CC3)ccc2N2CCN(CC3CCC3)CC2)CC1.Cl
InChIInChI=1S/C29H44N4.ClH/c1-29(2)12-8-25(9-13-29)27-20-26(32-14-10-23(21-30)11-15-32)6-7-28(27)33-18-16-31(17-19-33)22-24-4-3-5-24;/h6-7,20,23-25H,3-5,8-19,22H2,1-2H3;1H
InChIKeyOAEMZVCEBKHQFU-UHFFFAOYSA-N
MW485.16 g/mol
LogP6.45
Rot. Bonds5

About 1-[4-[4-(cyclobutylmethyl)piperazin-1-yl]-3-(4,4-dimethylcyclohexyl)phenyl]piperidine-4-carbonitrile;hydrochloride

1-[4-[4-(cyclobutylmethyl)piperazin-1-yl]-3-(4,4-dimethylcyclohexyl)phenyl]piperidine-4-carbonitrile;hydrochloride (PubChem CID 23142654) has the molecular formula C29H45ClN4 and a molecular weight of 485.16 g/mol. Its IUPAC name is 1-[4-[4-(cyclobutylmethyl)piperazin-1-yl]-3-(4,4-dimethylcyclohexyl)phenyl]piperidine-4-carbonitrile;hydrochloride.

Molecular Properties

Compound Name1-[4-[4-(cyclobutylmethyl)piperazin-1-yl]-3-(4,4-dimethylcyclohexyl)phenyl]piperidine-4-carbonitrile;hydrochloride
PubChem CID23142654
Molecular FormulaC29H45ClN4
Molecular Weight485.16 g/mol
Exact Mass484.33
IUPAC Name1-[4-[4-(cyclobutylmethyl)piperazin-1-yl]-3-(4,4-dimethylcyclohexyl)phenyl]piperidine-4-carbonitrile;hydrochloride
SMILESCC1(C)CCC(c2cc(N3CCC(C#N)CC3)ccc2N2CCN(CC3CCC3)CC2)CC1.Cl
InChIInChI=1S/C29H44N4.ClH/c1-29(2)12-8-25(9-13-29)27-20-26(32-14-10-23(21-30)11-15-32)6-7-28(27)33-18-16-31(17-19-33)22-24-4-3-5-24;/h6-7,20,23-25H,3-5,8-19,22H2,1-2H3;1H
InChIKeyOAEMZVCEBKHQFU-UHFFFAOYSA-N
XLogP6.45
TPSA33.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.16
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-[4-[4-(cyclobutylmethyl)piperazin-1-yl]-3-(4,4-dimethylcyclohexyl)phenyl]piperidine-4-carbonitrile;hydrochloride with MolForge

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Related Compounds

1-(cyclopropylmethyl)-4-[2-(4,4-dimethylcyclohexyl)-4-piperidin-1-ylphenyl]piperazine;hydrochloride
CID 23142955
1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-pyrrolidin-1-ylphenyl]piperazine;hydrochloride
CID 23142251
1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-pyrrolidin-1-ylphenyl]piperazine
CID 23142252
1-(cyclopropylmethyl)-4-[2-(4,4-diethylcyclohexyl)-4-[4-(methoxymethyl)piperidin-1-yl]phenyl]piperazine
CID 58767861
4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine
CID 23141870
1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride
CID 23141550
1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]piperazine;hydrochloride
CID 23141710
1-(cyclopropylmethyl)-4-[4-[(3R)-3-ethoxypyrrolidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine
CID 69217149
4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine;hydrochloride
CID 23141950
(2R,6S)-4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine
CID 69218840
1-(2-methoxyethyl)-4-(4-piperidin-1-yl-2-spiro[2.5]octan-6-ylphenyl)piperazine
CID 23142219
1-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]-4-pentylpiperazine;hydrochloride
CID 23142086

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(cyclobutylmethyl)piperazin-1-yl]-3-(4,4-dimethylcyclohexyl)phenyl]piperidine-4-carbonitrile;hydrochloride?
The IUPAC name of 1-[4-[4-(cyclobutylmethyl)piperazin-1-yl]-3-(4,4-dimethylcyclohexyl)phenyl]piperidine-4-carbonitrile;hydrochloride (CID 23142654) is 1-[4-[4-(cyclobutylmethyl)piperazin-1-yl]-3-(4,4-dimethylcyclohexyl)phenyl]piperidine-4-carbonitrile;hydrochloride.
What is the SMILES notation for 1-[4-[4-(cyclobutylmethyl)piperazin-1-yl]-3-(4,4-dimethylcyclohexyl)phenyl]piperidine-4-carbonitrile;hydrochloride?
The canonical SMILES for 1-[4-[4-(cyclobutylmethyl)piperazin-1-yl]-3-(4,4-dimethylcyclohexyl)phenyl]piperidine-4-carbonitrile;hydrochloride is CC1(C)CCC(c2cc(N3CCC(C#N)CC3)ccc2N2CCN(CC3CCC3)CC2)CC1.Cl.
What is the InChIKey of 1-[4-[4-(cyclobutylmethyl)piperazin-1-yl]-3-(4,4-dimethylcyclohexyl)phenyl]piperidine-4-carbonitrile;hydrochloride?
The InChIKey is OAEMZVCEBKHQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4.ClH/c1-29(2)12-8-25(9-13-29)27-20-26(32-14-10-23(21-30)11-15-32)6-7-28(27)33-18-16-31(17-19-33)22-24-4-3-5-24;/h6-7,20,23-25H,3-5,8-19,22H2,1-2H3;1H.
What are the key properties of 1-[4-[4-(cyclobutylmethyl)piperazin-1-yl]-3-(4,4-dimethylcyclohexyl)phenyl]piperidine-4-carbonitrile;hydrochloride?
1-[4-[4-(cyclobutylmethyl)piperazin-1-yl]-3-(4,4-dimethylcyclohexyl)phenyl]piperidine-4-carbonitrile;hydrochloride has a molecular weight of 485.16 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(cyclobutylmethyl)piperazin-1-yl]-3-(4,4-dimethylcyclohexyl)phenyl]piperidine-4-carbonitrile;hydrochloride is sourced from PubChem (CID 23142654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).