1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]piperazine;hydrochloride

C30H52ClN3O — CID 23141710

IUPAC1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]piperazine;hydrochloride
SMILESCCCCN1CCN(c2ccc(N3CCC(OC(C)C)CC3)cc2C2CCC(C)(C)CC2)CC1.Cl
InChIInChI=1S/C30H51N3O.ClH/c1-6-7-16-31-19-21-33(22-20-31)29-9-8-26(32-17-12-27(13-18-32)34-24(2)3)23-28(29)25-10-14-30(4,5)15-11-25;/h8-9,23-25,27H,6-7,10-22H2,1-5H3;1H
InChIKeyQDSIREMWYDOHRX-UHFFFAOYSA-N
MW506.22 g/mol
LogP7.11
Rot. Bonds8

About 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]piperazine;hydrochloride

1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]piperazine;hydrochloride (PubChem CID 23141710) has the molecular formula C30H52ClN3O and a molecular weight of 506.22 g/mol. Its IUPAC name is 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]piperazine;hydrochloride
PubChem CID23141710
Molecular FormulaC30H52ClN3O
Molecular Weight506.22 g/mol
Exact Mass505.38
IUPAC Name1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]piperazine;hydrochloride
SMILESCCCCN1CCN(c2ccc(N3CCC(OC(C)C)CC3)cc2C2CCC(C)(C)CC2)CC1.Cl
InChIInChI=1S/C30H51N3O.ClH/c1-6-7-16-31-19-21-33(22-20-31)29-9-8-26(32-17-12-27(13-18-32)34-24(2)3)23-28(29)25-10-14-30(4,5)15-11-25;/h8-9,23-25,27H,6-7,10-22H2,1-5H3;1H
InChIKeyQDSIREMWYDOHRX-UHFFFAOYSA-N
XLogP7.11
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.22
LogP ≤ 57.11
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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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]piperazine;hydrochloride?
The IUPAC name of 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]piperazine;hydrochloride (CID 23141710) is 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]piperazine;hydrochloride.
What is the SMILES notation for 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]piperazine;hydrochloride?
The canonical SMILES for 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]piperazine;hydrochloride is CCCCN1CCN(c2ccc(N3CCC(OC(C)C)CC3)cc2C2CCC(C)(C)CC2)CC1.Cl.
What is the InChIKey of 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]piperazine;hydrochloride?
The InChIKey is QDSIREMWYDOHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N3O.ClH/c1-6-7-16-31-19-21-33(22-20-31)29-9-8-26(32-17-12-27(13-18-32)34-24(2)3)23-28(29)25-10-14-30(4,5)15-11-25;/h8-9,23-25,27H,6-7,10-22H2,1-5H3;1H.
What are the key properties of 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]piperazine;hydrochloride?
1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]piperazine;hydrochloride has a molecular weight of 506.22 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]piperazine;hydrochloride is sourced from PubChem (CID 23141710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).