4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-ethoxy-5-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride

C30H50ClN3O2 — CID 23141933

About 4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-ethoxy-5-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride

4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-ethoxy-5-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride (PubChem CID 23141933) has the molecular formula C30H50ClN3O2 and a molecular weight of 520.20 g/mol. Its IUPAC name is 4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-ethoxy-5-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride.

Molecular Properties

• Compound Name: 4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-ethoxy-5-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride
• PubChem CID: 23141933
• Molecular Formula: C30H50ClN3O2
• Molecular Weight: 520.20 g/mol
• Exact Mass: 519.36
• IUPAC Name: 4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-ethoxy-5-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride
• SMILES: CCOc1cc(N2CCN(CC3CC3)CC2)c(C2CC(C)(C)CC(C)(C)C2)cc1N1CCOCC1.Cl
• InChI: InChI=1S/C30H49N3O2.ClH/c1-6-35-28-18-26(32-11-9-31(10-12-32)21-23-7-8-23)25(17-27(28)33-13-15-34-16-14-33)24-19-29(2,3)22-30(4,5)20-24;/h17-18,23-24H,6-16,19-22H2,1-5H3;1H
• InChIKey: OAKHJPQCGMORCF-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 28.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.20
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-ethoxy-5-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride?

The IUPAC name of 4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-ethoxy-5-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride (CID 23141933) is 4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-ethoxy-5-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride.

What is the SMILES notation for 4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-ethoxy-5-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride?

The canonical SMILES for 4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-ethoxy-5-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride is CCOc1cc(N2CCN(CC3CC3)CC2)c(C2CC(C)(C)CC(C)(C)C2)cc1N1CCOCC1.Cl.

What is the InChIKey of 4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-ethoxy-5-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride?

The InChIKey is OAKHJPQCGMORCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N3O2.ClH/c1-6-35-28-18-26(32-11-9-31(10-12-32)21-23-7-8-23)25(17-27(28)33-13-15-34-16-14-33)24-19-29(2,3)22-30(4,5)20-24;/h17-18,23-24H,6-16,19-22H2,1-5H3;1H.

What are the key properties of 4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-ethoxy-5-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride?

4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-ethoxy-5-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride has a molecular weight of 520.20 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-ethoxy-5-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride is sourced from PubChem (CID 23141933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).