[(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol

C24H41ClN2O — CID 58457357

About [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol

[(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol (PubChem CID 58457357) has the molecular formula C24H41ClN2O and a molecular weight of 409.06 g/mol. Its IUPAC name is [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol.

Molecular Properties

• Compound Name: [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol
• PubChem CID: 58457357
• Molecular Formula: C24H41ClN2O
• Molecular Weight: 409.06 g/mol
• Exact Mass: 408.29
• IUPAC Name: [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol
• SMILES: CC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)CC1)NC[C@@H]1CCC[C@H](CO)C1
• InChI: InChI=1S/C24H41ClN2O/c1-18(2)24(26-15-19-4-3-5-20(14-19)17-28)16-27-12-10-22(11-13-27)21-6-8-23(25)9-7-21/h6-8,18-20,22-24,26,28H,3-5,9-17H2,1-2H3/t19-,20+,23?,24+/m1/s1
• InChIKey: DJGQWVJSOMUBRN-UEJGWHFLSA-N
• XLogP: 4.61
• TPSA: 35.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.06
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol?

The IUPAC name of [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol (CID 58457357) is [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol.

What is the SMILES notation for [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol?

The canonical SMILES for [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol is CC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)CC1)NC[C@@H]1CCC[C@H](CO)C1.

What is the InChIKey of [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol?

The InChIKey is DJGQWVJSOMUBRN-UEJGWHFLSA-N. The full InChI is InChI=1S/C24H41ClN2O/c1-18(2)24(26-15-19-4-3-5-20(14-19)17-28)16-27-12-10-22(11-13-27)21-6-8-23(25)9-7-21/h6-8,18-20,22-24,26,28H,3-5,9-17H2,1-2H3/t19-,20+,23?,24+/m1/s1.

What are the key properties of [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol?

[(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol has a molecular weight of 409.06 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol is sourced from PubChem (CID 58457357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).