1-(cyclopropylmethyl)-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride

C25H41ClN2O — CID 23142174

IUPAC1-(cyclopropylmethyl)-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride
SMILESCOc1ccc(C2CC(C)(C)CC(C)(C)C2)c(N2CCN(CC3CC3)CC2)c1.Cl
InChIInChI=1S/C25H40N2O.ClH/c1-24(2)15-20(16-25(3,4)18-24)22-9-8-21(28-5)14-23(22)27-12-10-26(11-13-27)17-19-6-7-19;/h8-9,14,19-20H,6-7,10-13,15-18H2,1-5H3;1H
InChIKeyDXYMOMBBGORVCE-UHFFFAOYSA-N
MW421.07 g/mol
LogP5.97
Rot. Bonds5

About 1-(cyclopropylmethyl)-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride

1-(cyclopropylmethyl)-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride (PubChem CID 23142174) has the molecular formula C25H41ClN2O and a molecular weight of 421.07 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride
PubChem CID23142174
Molecular FormulaC25H41ClN2O
Molecular Weight421.07 g/mol
Exact Mass420.29
IUPAC Name1-(cyclopropylmethyl)-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride
SMILESCOc1ccc(C2CC(C)(C)CC(C)(C)C2)c(N2CCN(CC3CC3)CC2)c1.Cl
InChIInChI=1S/C25H40N2O.ClH/c1-24(2)15-20(16-25(3,4)18-24)22-9-8-21(28-5)14-23(22)27-12-10-26(11-13-27)17-19-6-7-19;/h8-9,14,19-20H,6-7,10-13,15-18H2,1-5H3;1H
InChIKeyDXYMOMBBGORVCE-UHFFFAOYSA-N
XLogP5.97
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.07
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride?
The IUPAC name of 1-(cyclopropylmethyl)-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride (CID 23142174) is 1-(cyclopropylmethyl)-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride?
The canonical SMILES for 1-(cyclopropylmethyl)-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride is COc1ccc(C2CC(C)(C)CC(C)(C)C2)c(N2CCN(CC3CC3)CC2)c1.Cl.
What is the InChIKey of 1-(cyclopropylmethyl)-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride?
The InChIKey is DXYMOMBBGORVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O.ClH/c1-24(2)15-20(16-25(3,4)18-24)22-9-8-21(28-5)14-23(22)27-12-10-26(11-13-27)17-19-6-7-19;/h8-9,14,19-20H,6-7,10-13,15-18H2,1-5H3;1H.
What are the key properties of 1-(cyclopropylmethyl)-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride?
1-(cyclopropylmethyl)-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride has a molecular weight of 421.07 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride is sourced from PubChem (CID 23142174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).