1-(cyclopropylmethyl)-4-[2-(4,4-diethylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride

C30H48ClN3O — CID 23142978

About 1-(cyclopropylmethyl)-4-[2-(4,4-diethylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride

1-(cyclopropylmethyl)-4-[2-(4,4-diethylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride (PubChem CID 23142978) has the molecular formula C30H48ClN3O and a molecular weight of 502.19 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[2-(4,4-diethylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride.

Molecular Properties

• Compound Name: 1-(cyclopropylmethyl)-4-[2-(4,4-diethylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride
• PubChem CID: 23142978
• Molecular Formula: C30H48ClN3O
• Molecular Weight: 502.19 g/mol
• Exact Mass: 501.35
• IUPAC Name: 1-(cyclopropylmethyl)-4-[2-(4,4-diethylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride
• SMILES: CCC1(CC)CC=C(c2cc(N3CCC(OC)CC3)ccc2N2CCN(CC3CC3)CC2)CC1.Cl
• InChI: InChI=1S/C30H47N3O.ClH/c1-4-30(5-2)14-10-25(11-15-30)28-22-26(32-16-12-27(34-3)13-17-32)8-9-29(28)33-20-18-31(19-21-33)23-24-6-7-24;/h8-10,22,24,27H,4-7,11-21,23H2,1-3H3;1H
• InChIKey: ZPKZEBQQULAMPR-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.19
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-[2-(4,4-diethylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride?

The IUPAC name of 1-(cyclopropylmethyl)-4-[2-(4,4-diethylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride (CID 23142978) is 1-(cyclopropylmethyl)-4-[2-(4,4-diethylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride.

What is the SMILES notation for 1-(cyclopropylmethyl)-4-[2-(4,4-diethylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride?

The canonical SMILES for 1-(cyclopropylmethyl)-4-[2-(4,4-diethylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride is CCC1(CC)CC=C(c2cc(N3CCC(OC)CC3)ccc2N2CCN(CC3CC3)CC2)CC1.Cl.

What is the InChIKey of 1-(cyclopropylmethyl)-4-[2-(4,4-diethylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride?

The InChIKey is ZPKZEBQQULAMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N3O.ClH/c1-4-30(5-2)14-10-25(11-15-30)28-22-26(32-16-12-27(34-3)13-17-32)8-9-29(28)33-20-18-31(19-21-33)23-24-6-7-24;/h8-10,22,24,27H,4-7,11-21,23H2,1-3H3;1H.

What are the key properties of 1-(cyclopropylmethyl)-4-[2-(4,4-diethylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride?

1-(cyclopropylmethyl)-4-[2-(4,4-diethylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride has a molecular weight of 502.19 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)-4-[2-(4,4-diethylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride is sourced from PubChem (CID 23142978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).