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

C28H43ClN2O — CID 68976747

IUPAC1-(cyclopropylmethyl)-4-[4-(3-methoxyprop-1-ynyl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride
SMILESCOCC#Cc1ccc(N2CCN(CC3CC3)CC2)c(C2CC(C)(C)CC(C)(C)C2)c1.Cl
InChIInChI=1S/C28H42N2O.ClH/c1-27(2)18-24(19-28(3,4)21-27)25-17-22(7-6-16-31-5)10-11-26(25)30-14-12-29(13-15-30)20-23-8-9-23;/h10-11,17,23-24H,8-9,12-16,18-21H2,1-5H3;1H
InChIKeyHANOEOPVDACNFY-UHFFFAOYSA-N
MW459.12 g/mol
LogP5.96
Rot. Bonds5

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

1-(cyclopropylmethyl)-4-[4-(3-methoxyprop-1-ynyl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride (PubChem CID 68976747) has the molecular formula C28H43ClN2O and a molecular weight of 459.12 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[4-(3-methoxyprop-1-ynyl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-[4-(3-methoxyprop-1-ynyl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride
PubChem CID68976747
Molecular FormulaC28H43ClN2O
Molecular Weight459.12 g/mol
Exact Mass458.31
IUPAC Name1-(cyclopropylmethyl)-4-[4-(3-methoxyprop-1-ynyl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride
SMILESCOCC#Cc1ccc(N2CCN(CC3CC3)CC2)c(C2CC(C)(C)CC(C)(C)C2)c1.Cl
InChIInChI=1S/C28H42N2O.ClH/c1-27(2)18-24(19-28(3,4)21-27)25-17-22(7-6-16-31-5)10-11-26(25)30-14-12-29(13-15-30)20-23-8-9-23;/h10-11,17,23-24H,8-9,12-16,18-21H2,1-5H3;1H
InChIKeyHANOEOPVDACNFY-UHFFFAOYSA-N
XLogP5.96
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.12
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(cyclopropylmethyl)-4-[4-(3-methoxyprop-1-ynyl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-[4-(3-methoxyprop-1-ynyl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride?
The IUPAC name of 1-(cyclopropylmethyl)-4-[4-(3-methoxyprop-1-ynyl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride (CID 68976747) is 1-(cyclopropylmethyl)-4-[4-(3-methoxyprop-1-ynyl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-[4-(3-methoxyprop-1-ynyl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride?
The canonical SMILES for 1-(cyclopropylmethyl)-4-[4-(3-methoxyprop-1-ynyl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride is COCC#Cc1ccc(N2CCN(CC3CC3)CC2)c(C2CC(C)(C)CC(C)(C)C2)c1.Cl.
What is the InChIKey of 1-(cyclopropylmethyl)-4-[4-(3-methoxyprop-1-ynyl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride?
The InChIKey is HANOEOPVDACNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O.ClH/c1-27(2)18-24(19-28(3,4)21-27)25-17-22(7-6-16-31-5)10-11-26(25)30-14-12-29(13-15-30)20-23-8-9-23;/h10-11,17,23-24H,8-9,12-16,18-21H2,1-5H3;1H.
What are the key properties of 1-(cyclopropylmethyl)-4-[4-(3-methoxyprop-1-ynyl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride?
1-(cyclopropylmethyl)-4-[4-(3-methoxyprop-1-ynyl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride has a molecular weight of 459.12 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-[4-(3-methoxyprop-1-ynyl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride is sourced from PubChem (CID 68976747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).