1-(cyclopropylmethyl)-4-[5-methyl-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine;hydrochloride

C25H39ClN2 — CID 23142798

IUPAC1-(cyclopropylmethyl)-4-[5-methyl-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine;hydrochloride
SMILESCc1ccc(C2=CC(C)(C)CC(C)(C)C2)c(N2CCN(CC3CC3)CC2)c1.Cl
InChIInChI=1S/C25H38N2.ClH/c1-19-6-9-22(21-15-24(2,3)18-25(4,5)16-21)23(14-19)27-12-10-26(11-13-27)17-20-7-8-20;/h6,9,14-15,20H,7-8,10-13,16-18H2,1-5H3;1H
InChIKeyWKLCNFZGXZIOTB-UHFFFAOYSA-N
MW403.05 g/mol
LogP6.18
Rot. Bonds4

About 1-(cyclopropylmethyl)-4-[5-methyl-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine;hydrochloride

1-(cyclopropylmethyl)-4-[5-methyl-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine;hydrochloride (PubChem CID 23142798) has the molecular formula C25H39ClN2 and a molecular weight of 403.05 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[5-methyl-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-[5-methyl-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine;hydrochloride
PubChem CID23142798
Molecular FormulaC25H39ClN2
Molecular Weight403.05 g/mol
Exact Mass402.28
IUPAC Name1-(cyclopropylmethyl)-4-[5-methyl-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine;hydrochloride
SMILESCc1ccc(C2=CC(C)(C)CC(C)(C)C2)c(N2CCN(CC3CC3)CC2)c1.Cl
InChIInChI=1S/C25H38N2.ClH/c1-19-6-9-22(21-15-24(2,3)18-25(4,5)16-21)23(14-19)27-12-10-26(11-13-27)17-20-7-8-20;/h6,9,14-15,20H,7-8,10-13,16-18H2,1-5H3;1H
InChIKeyWKLCNFZGXZIOTB-UHFFFAOYSA-N
XLogP6.18
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.05
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-[5-methyl-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine;hydrochloride?
The IUPAC name of 1-(cyclopropylmethyl)-4-[5-methyl-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine;hydrochloride (CID 23142798) is 1-(cyclopropylmethyl)-4-[5-methyl-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine;hydrochloride.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-[5-methyl-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine;hydrochloride?
The canonical SMILES for 1-(cyclopropylmethyl)-4-[5-methyl-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine;hydrochloride is Cc1ccc(C2=CC(C)(C)CC(C)(C)C2)c(N2CCN(CC3CC3)CC2)c1.Cl.
What is the InChIKey of 1-(cyclopropylmethyl)-4-[5-methyl-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine;hydrochloride?
The InChIKey is WKLCNFZGXZIOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2.ClH/c1-19-6-9-22(21-15-24(2,3)18-25(4,5)16-21)23(14-19)27-12-10-26(11-13-27)17-20-7-8-20;/h6,9,14-15,20H,7-8,10-13,16-18H2,1-5H3;1H.
What are the key properties of 1-(cyclopropylmethyl)-4-[5-methyl-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine;hydrochloride?
1-(cyclopropylmethyl)-4-[5-methyl-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine;hydrochloride has a molecular weight of 403.05 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-[5-methyl-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine;hydrochloride is sourced from PubChem (CID 23142798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).