1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-pyrrolidin-1-ylphenyl]piperazine;hydrochloride

C26H44ClN3 — CID 23142251

IUPAC1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-pyrrolidin-1-ylphenyl]piperazine;hydrochloride
SMILESCCCCN1CCN(c2ccc(N3CCCC3)cc2C2CCC(C)(C)CC2)CC1.Cl
InChIInChI=1S/C26H43N3.ClH/c1-4-5-14-27-17-19-29(20-18-27)25-9-8-23(28-15-6-7-16-28)21-24(25)22-10-12-26(2,3)13-11-22;/h8-9,21-22H,4-7,10-20H2,1-3H3;1H
InChIKeyPNBRWZSONIOCRC-UHFFFAOYSA-N
MW434.11 g/mol
LogP6.31
Rot. Bonds6

About 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-pyrrolidin-1-ylphenyl]piperazine;hydrochloride

1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-pyrrolidin-1-ylphenyl]piperazine;hydrochloride (PubChem CID 23142251) has the molecular formula C26H44ClN3 and a molecular weight of 434.11 g/mol. Its IUPAC name is 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-pyrrolidin-1-ylphenyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-pyrrolidin-1-ylphenyl]piperazine;hydrochloride
PubChem CID23142251
Molecular FormulaC26H44ClN3
Molecular Weight434.11 g/mol
Exact Mass433.32
IUPAC Name1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-pyrrolidin-1-ylphenyl]piperazine;hydrochloride
SMILESCCCCN1CCN(c2ccc(N3CCCC3)cc2C2CCC(C)(C)CC2)CC1.Cl
InChIInChI=1S/C26H43N3.ClH/c1-4-5-14-27-17-19-29(20-18-27)25-9-8-23(28-15-6-7-16-28)21-24(25)22-10-12-26(2,3)13-11-22;/h8-9,21-22H,4-7,10-20H2,1-3H3;1H
InChIKeyPNBRWZSONIOCRC-UHFFFAOYSA-N
XLogP6.31
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.11
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-pyrrolidin-1-ylphenyl]piperazine
CID 23142252
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-[2-(4,4-dimethylcyclohexyl)-4-piperidin-1-ylphenyl]piperazine;hydrochloride
CID 23142955
4-[4-(4-butylpiperazin-1-yl)-3-(4,4-diethylcyclohexyl)phenyl]morpholine
CID 23141587
1-butyl-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]piperazine
CID 23142123
(2S,6R)-4-[4-(4-butylpiperazin-1-yl)-3-(4,4-diethylcyclohexyl)phenyl]-2,6-dimethylmorpholine
CID 69220121
4-[4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride
CID 23142311
1-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]-4-pentylpiperazine;hydrochloride
CID 23142086
4-[4-(4-butylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]-2,6-dimethylmorpholine
CID 69220213
8-[4-(4-butylpiperazin-1-yl)-3-(4-ethylcyclohexyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 143370163
1-butyl-4-[2-(4,4-diethylcyclohexyl)-4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]piperazine;methoxymethane
CID 143370096

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-pyrrolidin-1-ylphenyl]piperazine;hydrochloride?
The IUPAC name of 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-pyrrolidin-1-ylphenyl]piperazine;hydrochloride (CID 23142251) is 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-pyrrolidin-1-ylphenyl]piperazine;hydrochloride.
What is the SMILES notation for 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-pyrrolidin-1-ylphenyl]piperazine;hydrochloride?
The canonical SMILES for 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-pyrrolidin-1-ylphenyl]piperazine;hydrochloride is CCCCN1CCN(c2ccc(N3CCCC3)cc2C2CCC(C)(C)CC2)CC1.Cl.
What is the InChIKey of 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-pyrrolidin-1-ylphenyl]piperazine;hydrochloride?
The InChIKey is PNBRWZSONIOCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3.ClH/c1-4-5-14-27-17-19-29(20-18-27)25-9-8-23(28-15-6-7-16-28)21-24(25)22-10-12-26(2,3)13-11-22;/h8-9,21-22H,4-7,10-20H2,1-3H3;1H.
What are the key properties of 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-pyrrolidin-1-ylphenyl]piperazine;hydrochloride?
1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-pyrrolidin-1-ylphenyl]piperazine;hydrochloride has a molecular weight of 434.11 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-pyrrolidin-1-ylphenyl]piperazine;hydrochloride is sourced from PubChem (CID 23142251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).