[3-[[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]methyl]cyclohexyl]methanol

C27H50ClN3O — CID 58457977

About [3-[[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]methyl]cyclohexyl]methanol

[3-[[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]methyl]cyclohexyl]methanol (PubChem CID 58457977) has the molecular formula C27H50ClN3O and a molecular weight of 468.17 g/mol. Its IUPAC name is [3-[[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]methyl]cyclohexyl]methanol.

Molecular Properties

• Compound Name: [3-[[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]methyl]cyclohexyl]methanol
• PubChem CID: 58457977
• Molecular Formula: C27H50ClN3O
• Molecular Weight: 468.17 g/mol
• Exact Mass: 467.36
• IUPAC Name: [3-[[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]methyl]cyclohexyl]methanol
• SMILES: CC(C)[C@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)NCNCC1CCCC(CO)C1
• InChI: InChI=1S/C27H50ClN3O/c1-20(2)26(30-19-29-15-21-6-5-7-22(14-21)17-32)16-31-13-12-25(27(3,4)18-31)23-8-10-24(28)11-9-23/h8,20-22,24-26,29-30,32H,5-7,9-19H2,1-4H3/t21?,22?,24?,25?,26-/m0/s1
• InChIKey: XCJUTUIUNQZZPL-ZGUKRASKSA-N
• XLogP: 5.01
• TPSA: 47.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.17
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [3-[[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]methyl]cyclohexyl]methanol (CID 58457977) is [3-[[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]methyl]cyclohexyl]methanol.

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

The canonical SMILES for [3-[[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]methyl]cyclohexyl]methanol is CC(C)[C@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)NCNCC1CCCC(CO)C1.

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

The InChIKey is XCJUTUIUNQZZPL-ZGUKRASKSA-N. The full InChI is InChI=1S/C27H50ClN3O/c1-20(2)26(30-19-29-15-21-6-5-7-22(14-21)17-32)16-31-13-12-25(27(3,4)18-31)23-8-10-24(28)11-9-23/h8,20-22,24-26,29-30,32H,5-7,9-19H2,1-4H3/t21?,22?,24?,25?,26-/m0/s1.

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

[3-[[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]methyl]cyclohexyl]methanol has a molecular weight of 468.17 g/mol, XLogP of 5.01, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]methyl]cyclohexyl]methanol is sourced from PubChem (CID 58457977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).