4-(4-chlorocyclohexa-1,3-dien-1-yl)-1-[(2R)-2-[[3-chloro-5-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]-3-methylbutyl]piperidin-4-ol

C24H36Cl2N2O2 — CID 58457595

About 4-(4-chlorocyclohexa-1,3-dien-1-yl)-1-[(2R)-2-[[3-chloro-5-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]-3-methylbutyl]piperidin-4-ol

4-(4-chlorocyclohexa-1,3-dien-1-yl)-1-[(2R)-2-[[3-chloro-5-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]-3-methylbutyl]piperidin-4-ol (PubChem CID 58457595) has the molecular formula C24H36Cl2N2O2 and a molecular weight of 455.47 g/mol. Its IUPAC name is 4-(4-chlorocyclohexa-1,3-dien-1-yl)-1-[(2R)-2-[[3-chloro-5-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]-3-methylbutyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 4-(4-chlorocyclohexa-1,3-dien-1-yl)-1-[(2R)-2-[[3-chloro-5-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]-3-methylbutyl]piperidin-4-ol
• PubChem CID: 58457595
• Molecular Formula: C24H36Cl2N2O2
• Molecular Weight: 455.47 g/mol
• Exact Mass: 454.22
• IUPAC Name: 4-(4-chlorocyclohexa-1,3-dien-1-yl)-1-[(2R)-2-[[3-chloro-5-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]-3-methylbutyl]piperidin-4-ol
• SMILES: CC(C)[C@H](CN1CCC(O)(C2=CC=C(Cl)CC2)CC1)NCC1=CC(Cl)CC(CO)=C1
• InChI: InChI=1S/C24H36Cl2N2O2/c1-17(2)23(27-14-18-11-19(16-29)13-22(26)12-18)15-28-9-7-24(30,8-10-28)20-3-5-21(25)6-4-20/h3,5,11-12,17,22-23,27,29-30H,4,6-10,13-16H2,1-2H3/t22?,23-/m0/s1
• InChIKey: PGHNSULDYQWNJX-WCSIJFPASA-N
• XLogP: 4.13
• TPSA: 55.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.47
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorocyclohexa-1,3-dien-1-yl)-1-[(2R)-2-[[3-chloro-5-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]-3-methylbutyl]piperidin-4-ol?

The IUPAC name of 4-(4-chlorocyclohexa-1,3-dien-1-yl)-1-[(2R)-2-[[3-chloro-5-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]-3-methylbutyl]piperidin-4-ol (CID 58457595) is 4-(4-chlorocyclohexa-1,3-dien-1-yl)-1-[(2R)-2-[[3-chloro-5-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]-3-methylbutyl]piperidin-4-ol.

What is the SMILES notation for 4-(4-chlorocyclohexa-1,3-dien-1-yl)-1-[(2R)-2-[[3-chloro-5-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]-3-methylbutyl]piperidin-4-ol?

The canonical SMILES for 4-(4-chlorocyclohexa-1,3-dien-1-yl)-1-[(2R)-2-[[3-chloro-5-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]-3-methylbutyl]piperidin-4-ol is CC(C)[C@H](CN1CCC(O)(C2=CC=C(Cl)CC2)CC1)NCC1=CC(Cl)CC(CO)=C1.

What is the InChIKey of 4-(4-chlorocyclohexa-1,3-dien-1-yl)-1-[(2R)-2-[[3-chloro-5-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]-3-methylbutyl]piperidin-4-ol?

The InChIKey is PGHNSULDYQWNJX-WCSIJFPASA-N. The full InChI is InChI=1S/C24H36Cl2N2O2/c1-17(2)23(27-14-18-11-19(16-29)13-22(26)12-18)15-28-9-7-24(30,8-10-28)20-3-5-21(25)6-4-20/h3,5,11-12,17,22-23,27,29-30H,4,6-10,13-16H2,1-2H3/t22?,23-/m0/s1.

What are the key properties of 4-(4-chlorocyclohexa-1,3-dien-1-yl)-1-[(2R)-2-[[3-chloro-5-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]-3-methylbutyl]piperidin-4-ol?

4-(4-chlorocyclohexa-1,3-dien-1-yl)-1-[(2R)-2-[[3-chloro-5-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]-3-methylbutyl]piperidin-4-ol has a molecular weight of 455.47 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorocyclohexa-1,3-dien-1-yl)-1-[(2R)-2-[[3-chloro-5-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]-3-methylbutyl]piperidin-4-ol is sourced from PubChem (CID 58457595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).