2-[4-[2-(4-tert-butylcyclohexyl)-4-methoxyphenyl]piperazin-1-yl]-N,N-dimethylacetamide;hydrochloride

C25H42ClN3O2 — CID 69219502

IUPAC2-[4-[2-(4-tert-butylcyclohexyl)-4-methoxyphenyl]piperazin-1-yl]-N,N-dimethylacetamide;hydrochloride
SMILESCOc1ccc(N2CCN(CC(=O)N(C)C)CC2)c(C2CCC(C(C)(C)C)CC2)c1.Cl
InChIInChI=1S/C25H41N3O2.ClH/c1-25(2,3)20-9-7-19(8-10-20)22-17-21(30-6)11-12-23(22)28-15-13-27(14-16-28)18-24(29)26(4)5;/h11-12,17,19-20H,7-10,13-16,18H2,1-6H3;1H
InChIKeyPPXSZSNLLZVRIL-UHFFFAOYSA-N
MW452.08 g/mol
LogP4.65
Rot. Bonds5

About 2-[4-[2-(4-tert-butylcyclohexyl)-4-methoxyphenyl]piperazin-1-yl]-N,N-dimethylacetamide;hydrochloride

2-[4-[2-(4-tert-butylcyclohexyl)-4-methoxyphenyl]piperazin-1-yl]-N,N-dimethylacetamide;hydrochloride (PubChem CID 69219502) has the molecular formula C25H42ClN3O2 and a molecular weight of 452.08 g/mol. Its IUPAC name is 2-[4-[2-(4-tert-butylcyclohexyl)-4-methoxyphenyl]piperazin-1-yl]-N,N-dimethylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-[2-(4-tert-butylcyclohexyl)-4-methoxyphenyl]piperazin-1-yl]-N,N-dimethylacetamide;hydrochloride
PubChem CID69219502
Molecular FormulaC25H42ClN3O2
Molecular Weight452.08 g/mol
Exact Mass451.30
IUPAC Name2-[4-[2-(4-tert-butylcyclohexyl)-4-methoxyphenyl]piperazin-1-yl]-N,N-dimethylacetamide;hydrochloride
SMILESCOc1ccc(N2CCN(CC(=O)N(C)C)CC2)c(C2CCC(C(C)(C)C)CC2)c1.Cl
InChIInChI=1S/C25H41N3O2.ClH/c1-25(2,3)20-9-7-19(8-10-20)22-17-21(30-6)11-12-23(22)28-15-13-27(14-16-28)18-24(29)26(4)5;/h11-12,17,19-20H,7-10,13-16,18H2,1-6H3;1H
InChIKeyPPXSZSNLLZVRIL-UHFFFAOYSA-N
XLogP4.65
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.08
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-tert-butylcyclohexyl)-4-methoxyphenyl]piperazin-1-yl]-N,N-dimethylacetamide;hydrochloride?
The IUPAC name of 2-[4-[2-(4-tert-butylcyclohexyl)-4-methoxyphenyl]piperazin-1-yl]-N,N-dimethylacetamide;hydrochloride (CID 69219502) is 2-[4-[2-(4-tert-butylcyclohexyl)-4-methoxyphenyl]piperazin-1-yl]-N,N-dimethylacetamide;hydrochloride.
What is the SMILES notation for 2-[4-[2-(4-tert-butylcyclohexyl)-4-methoxyphenyl]piperazin-1-yl]-N,N-dimethylacetamide;hydrochloride?
The canonical SMILES for 2-[4-[2-(4-tert-butylcyclohexyl)-4-methoxyphenyl]piperazin-1-yl]-N,N-dimethylacetamide;hydrochloride is COc1ccc(N2CCN(CC(=O)N(C)C)CC2)c(C2CCC(C(C)(C)C)CC2)c1.Cl.
What is the InChIKey of 2-[4-[2-(4-tert-butylcyclohexyl)-4-methoxyphenyl]piperazin-1-yl]-N,N-dimethylacetamide;hydrochloride?
The InChIKey is PPXSZSNLLZVRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O2.ClH/c1-25(2,3)20-9-7-19(8-10-20)22-17-21(30-6)11-12-23(22)28-15-13-27(14-16-28)18-24(29)26(4)5;/h11-12,17,19-20H,7-10,13-16,18H2,1-6H3;1H.
What are the key properties of 2-[4-[2-(4-tert-butylcyclohexyl)-4-methoxyphenyl]piperazin-1-yl]-N,N-dimethylacetamide;hydrochloride?
2-[4-[2-(4-tert-butylcyclohexyl)-4-methoxyphenyl]piperazin-1-yl]-N,N-dimethylacetamide;hydrochloride has a molecular weight of 452.08 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-tert-butylcyclohexyl)-4-methoxyphenyl]piperazin-1-yl]-N,N-dimethylacetamide;hydrochloride is sourced from PubChem (CID 69219502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).