3-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N-ethylcyclohexan-1-amine

C31H52ClN3 — CID 58457828

About 3-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N-ethylcyclohexan-1-amine

3-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N-ethylcyclohexan-1-amine (PubChem CID 58457828) has the molecular formula C31H52ClN3 and a molecular weight of 502.23 g/mol. Its IUPAC name is 3-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N-ethylcyclohexan-1-amine.

Molecular Properties

• Compound Name: 3-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N-ethylcyclohexan-1-amine
• PubChem CID: 58457828
• Molecular Formula: C31H52ClN3
• Molecular Weight: 502.23 g/mol
• Exact Mass: 501.38
• IUPAC Name: 3-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N-ethylcyclohexan-1-amine
• SMILES: CCNC1CCCC(C2=CC(CN[C@@H](CN3CCC(C4C=CC(Cl)=CC4)CC3)C(C)C)CCC2)C1
• InChI: InChI=1S/C31H52ClN3/c1-4-33-30-10-6-9-28(20-30)27-8-5-7-24(19-27)21-34-31(23(2)3)22-35-17-15-26(16-18-35)25-11-13-29(32)14-12-25/h11,13-14,19,23-26,28,30-31,33-34H,4-10,12,15-18,20-22H2,1-3H3/t24?,25?,28?,30?,31-/m0/s1
• InChIKey: MGBIGBKHEVAZPJ-LJNXEBEHSA-N
• XLogP: 6.91
• TPSA: 27.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.23
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N-ethylcyclohexan-1-amine?

The IUPAC name of 3-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N-ethylcyclohexan-1-amine (CID 58457828) is 3-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N-ethylcyclohexan-1-amine.

What is the SMILES notation for 3-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N-ethylcyclohexan-1-amine?

The canonical SMILES for 3-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N-ethylcyclohexan-1-amine is CCNC1CCCC(C2=CC(CN[C@@H](CN3CCC(C4C=CC(Cl)=CC4)CC3)C(C)C)CCC2)C1.

What is the InChIKey of 3-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N-ethylcyclohexan-1-amine?

The InChIKey is MGBIGBKHEVAZPJ-LJNXEBEHSA-N. The full InChI is InChI=1S/C31H52ClN3/c1-4-33-30-10-6-9-28(20-30)27-8-5-7-24(19-27)21-34-31(23(2)3)22-35-17-15-26(16-18-35)25-11-13-29(32)14-12-25/h11,13-14,19,23-26,28,30-31,33-34H,4-10,12,15-18,20-22H2,1-3H3/t24?,25?,28?,30?,31-/m0/s1.

What are the key properties of 3-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N-ethylcyclohexan-1-amine?

3-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N-ethylcyclohexan-1-amine has a molecular weight of 502.23 g/mol, XLogP of 6.91, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N-ethylcyclohexan-1-amine is sourced from PubChem (CID 58457828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).