1-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-(2-methylpropyl)piperazine;hydrochloride

C30H52ClN3O — CID 23142367

IUPAC1-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-(2-methylpropyl)piperazine;hydrochloride
SMILESCOC1CCN(c2ccc(N3CCN(CC(C)C)CC3)c(C3CC(C)(C)CC(C)(C)C3)c2)CC1.Cl
InChIInChI=1S/C30H51N3O.ClH/c1-23(2)21-31-14-16-33(17-15-31)28-9-8-25(32-12-10-26(34-7)11-13-32)18-27(28)24-19-29(3,4)22-30(5,6)20-24;/h8-9,18,23-24,26H,10-17,19-22H2,1-7H3;1H
InChIKeySRJFKIIJTJPSMG-UHFFFAOYSA-N
MW506.22 g/mol
LogP6.82
Rot. Bonds6

About 1-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-(2-methylpropyl)piperazine;hydrochloride

1-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-(2-methylpropyl)piperazine;hydrochloride (PubChem CID 23142367) has the molecular formula C30H52ClN3O and a molecular weight of 506.22 g/mol. Its IUPAC name is 1-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-(2-methylpropyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-(2-methylpropyl)piperazine;hydrochloride
PubChem CID23142367
Molecular FormulaC30H52ClN3O
Molecular Weight506.22 g/mol
Exact Mass505.38
IUPAC Name1-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-(2-methylpropyl)piperazine;hydrochloride
SMILESCOC1CCN(c2ccc(N3CCN(CC(C)C)CC3)c(C3CC(C)(C)CC(C)(C)C3)c2)CC1.Cl
InChIInChI=1S/C30H51N3O.ClH/c1-23(2)21-31-14-16-33(17-15-31)28-9-8-25(32-12-10-26(34-7)11-13-32)18-27(28)24-19-29(3,4)22-30(5,6)20-24;/h8-9,18,23-24,26H,10-17,19-22H2,1-7H3;1H
InChIKeySRJFKIIJTJPSMG-UHFFFAOYSA-N
XLogP6.82
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.22
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-4-[4-(3-methoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride
CID 23141658
1-[4-(3-ethoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride
CID 23142615
1-(cyclopropylmethyl)-4-[4-[(3R)-3-ethoxypyrrolidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine
CID 69217149
1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride
CID 23141550
1-butyl-4-[4-[4-(methoxymethyl)piperidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine
CID 58767702
4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine
CID 23141870
4-[4-(4-propylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride
CID 23141652
1-[2-(4,4-diethylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]-4-(2-methylpropyl)piperazine
CID 23141593
1-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]-4-pentylpiperazine;hydrochloride
CID 23142086
1-butyl-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]piperazine
CID 23142123
1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]piperazine;hydrochloride
CID 23141710
1-(2-methoxyethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[5.5]undecan-3-ylphenyl]piperazine
CID 23143101

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-(2-methylpropyl)piperazine;hydrochloride?
The IUPAC name of 1-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-(2-methylpropyl)piperazine;hydrochloride (CID 23142367) is 1-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-(2-methylpropyl)piperazine;hydrochloride.
What is the SMILES notation for 1-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-(2-methylpropyl)piperazine;hydrochloride?
The canonical SMILES for 1-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-(2-methylpropyl)piperazine;hydrochloride is COC1CCN(c2ccc(N3CCN(CC(C)C)CC3)c(C3CC(C)(C)CC(C)(C)C3)c2)CC1.Cl.
What is the InChIKey of 1-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-(2-methylpropyl)piperazine;hydrochloride?
The InChIKey is SRJFKIIJTJPSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N3O.ClH/c1-23(2)21-31-14-16-33(17-15-31)28-9-8-25(32-12-10-26(34-7)11-13-32)18-27(28)24-19-29(3,4)22-30(5,6)20-24;/h8-9,18,23-24,26H,10-17,19-22H2,1-7H3;1H.
What are the key properties of 1-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-(2-methylpropyl)piperazine;hydrochloride?
1-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-(2-methylpropyl)piperazine;hydrochloride has a molecular weight of 506.22 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-(2-methylpropyl)piperazine;hydrochloride is sourced from PubChem (CID 23142367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).