2-[[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methylamino]butan-1-ol

C30H56ClN3O — CID 58457282

About 2-[[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methylamino]butan-1-ol

2-[[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methylamino]butan-1-ol (PubChem CID 58457282) has the molecular formula C30H56ClN3O and a molecular weight of 510.25 g/mol. Its IUPAC name is 2-[[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methylamino]butan-1-ol.

Molecular Properties

• Compound Name: 2-[[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methylamino]butan-1-ol
• PubChem CID: 58457282
• Molecular Formula: C30H56ClN3O
• Molecular Weight: 510.25 g/mol
• Exact Mass: 509.41
• IUPAC Name: 2-[[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methylamino]butan-1-ol
• SMILES: CCC(CO)NCC1CCCC(CN[C@@H](CN2CCC(C3C=CC(Cl)CC3)C(C)(C)C2)C(C)C)C1
• InChI: InChI=1S/C30H56ClN3O/c1-6-27(20-35)32-17-23-8-7-9-24(16-23)18-33-29(22(2)3)19-34-15-14-28(30(4,5)21-34)25-10-12-26(31)13-11-25/h10,12,22-29,32-33,35H,6-9,11,13-21H2,1-5H3/t23?,24?,25?,26?,27?,28?,29-/m0/s1
• InChIKey: NTFCMOWSNIVNNT-SOPDCPGASA-N
• XLogP: 5.69
• TPSA: 47.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.25
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methylamino]butan-1-ol?

The IUPAC name of 2-[[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methylamino]butan-1-ol (CID 58457282) is 2-[[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methylamino]butan-1-ol.

What is the SMILES notation for 2-[[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methylamino]butan-1-ol?

The canonical SMILES for 2-[[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methylamino]butan-1-ol is CCC(CO)NCC1CCCC(CN[C@@H](CN2CCC(C3C=CC(Cl)CC3)C(C)(C)C2)C(C)C)C1.

What is the InChIKey of 2-[[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methylamino]butan-1-ol?

The InChIKey is NTFCMOWSNIVNNT-SOPDCPGASA-N. The full InChI is InChI=1S/C30H56ClN3O/c1-6-27(20-35)32-17-23-8-7-9-24(16-23)18-33-29(22(2)3)19-34-15-14-28(30(4,5)21-34)25-10-12-26(31)13-11-25/h10,12,22-29,32-33,35H,6-9,11,13-21H2,1-5H3/t23?,24?,25?,26?,27?,28?,29-/m0/s1.

What are the key properties of 2-[[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methylamino]butan-1-ol?

2-[[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methylamino]butan-1-ol has a molecular weight of 510.25 g/mol, XLogP of 5.69, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methylamino]butan-1-ol is sourced from PubChem (CID 58457282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).