1-(cyclopropylmethyl)-4-[2-(4,4-dimethylcyclohexyl)-4-piperidin-1-ylphenyl]piperazine;hydrochloride

C27H44ClN3 — CID 23142955

IUPAC1-(cyclopropylmethyl)-4-[2-(4,4-dimethylcyclohexyl)-4-piperidin-1-ylphenyl]piperazine;hydrochloride
SMILESCC1(C)CCC(c2cc(N3CCCCC3)ccc2N2CCN(CC3CC3)CC2)CC1.Cl
InChIInChI=1S/C27H43N3.ClH/c1-27(2)12-10-23(11-13-27)25-20-24(29-14-4-3-5-15-29)8-9-26(25)30-18-16-28(17-19-30)21-22-6-7-22;/h8-9,20,22-23H,3-7,10-19,21H2,1-2H3;1H
InChIKeyWYGCKQSNDVWUEN-UHFFFAOYSA-N
MW446.12 g/mol
LogP6.31
Rot. Bonds5

About 1-(cyclopropylmethyl)-4-[2-(4,4-dimethylcyclohexyl)-4-piperidin-1-ylphenyl]piperazine;hydrochloride

1-(cyclopropylmethyl)-4-[2-(4,4-dimethylcyclohexyl)-4-piperidin-1-ylphenyl]piperazine;hydrochloride (PubChem CID 23142955) has the molecular formula C27H44ClN3 and a molecular weight of 446.12 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[2-(4,4-dimethylcyclohexyl)-4-piperidin-1-ylphenyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-[2-(4,4-dimethylcyclohexyl)-4-piperidin-1-ylphenyl]piperazine;hydrochloride
PubChem CID23142955
Molecular FormulaC27H44ClN3
Molecular Weight446.12 g/mol
Exact Mass445.32
IUPAC Name1-(cyclopropylmethyl)-4-[2-(4,4-dimethylcyclohexyl)-4-piperidin-1-ylphenyl]piperazine;hydrochloride
SMILESCC1(C)CCC(c2cc(N3CCCCC3)ccc2N2CCN(CC3CC3)CC2)CC1.Cl
InChIInChI=1S/C27H43N3.ClH/c1-27(2)12-10-23(11-13-27)25-20-24(29-14-4-3-5-15-29)8-9-26(25)30-18-16-28(17-19-30)21-22-6-7-22;/h8-9,20,22-23H,3-7,10-19,21H2,1-2H3;1H
InChIKeyWYGCKQSNDVWUEN-UHFFFAOYSA-N
XLogP6.31
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.12
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-[4-[4-(cyclobutylmethyl)piperazin-1-yl]-3-(4,4-dimethylcyclohexyl)phenyl]piperidine-4-carbonitrile;hydrochloride
CID 23142654
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-(2-methoxyethyl)-4-(4-piperidin-1-yl-2-spiro[2.5]octan-6-ylphenyl)piperazine
CID 23142219
1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride
CID 23141550
1-(cyclopropylmethyl)-4-[4-[(3R)-3-ethoxypyrrolidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine
CID 69217149
1-[2-(4-tert-butylcyclohexyl)-4-piperidin-1-ylphenyl]-4-propylpiperazine
CID 23141926
1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]piperazine;hydrochloride
CID 23141710
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

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-[2-(4,4-dimethylcyclohexyl)-4-piperidin-1-ylphenyl]piperazine;hydrochloride?
The IUPAC name of 1-(cyclopropylmethyl)-4-[2-(4,4-dimethylcyclohexyl)-4-piperidin-1-ylphenyl]piperazine;hydrochloride (CID 23142955) is 1-(cyclopropylmethyl)-4-[2-(4,4-dimethylcyclohexyl)-4-piperidin-1-ylphenyl]piperazine;hydrochloride.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-[2-(4,4-dimethylcyclohexyl)-4-piperidin-1-ylphenyl]piperazine;hydrochloride?
The canonical SMILES for 1-(cyclopropylmethyl)-4-[2-(4,4-dimethylcyclohexyl)-4-piperidin-1-ylphenyl]piperazine;hydrochloride is CC1(C)CCC(c2cc(N3CCCCC3)ccc2N2CCN(CC3CC3)CC2)CC1.Cl.
What is the InChIKey of 1-(cyclopropylmethyl)-4-[2-(4,4-dimethylcyclohexyl)-4-piperidin-1-ylphenyl]piperazine;hydrochloride?
The InChIKey is WYGCKQSNDVWUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3.ClH/c1-27(2)12-10-23(11-13-27)25-20-24(29-14-4-3-5-15-29)8-9-26(25)30-18-16-28(17-19-30)21-22-6-7-22;/h8-9,20,22-23H,3-7,10-19,21H2,1-2H3;1H.
What are the key properties of 1-(cyclopropylmethyl)-4-[2-(4,4-dimethylcyclohexyl)-4-piperidin-1-ylphenyl]piperazine;hydrochloride?
1-(cyclopropylmethyl)-4-[2-(4,4-dimethylcyclohexyl)-4-piperidin-1-ylphenyl]piperazine;hydrochloride has a molecular weight of 446.12 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-[2-(4,4-dimethylcyclohexyl)-4-piperidin-1-ylphenyl]piperazine;hydrochloride is sourced from PubChem (CID 23142955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).