(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-2-[[1-hydroxy-2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]amino]-3-methylbutan-1-ol

C27H43ClN2O2 — CID 143524909

About (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-2-[[1-hydroxy-2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]amino]-3-methylbutan-1-ol

(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-2-[[1-hydroxy-2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]amino]-3-methylbutan-1-ol (PubChem CID 143524909) has the molecular formula C27H43ClN2O2 and a molecular weight of 463.11 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-2-[[1-hydroxy-2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]amino]-3-methylbutan-1-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-2-[[1-hydroxy-2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]amino]-3-methylbutan-1-ol
• PubChem CID: 143524909
• Molecular Formula: C27H43ClN2O2
• Molecular Weight: 463.11 g/mol
• Exact Mass: 462.30
• IUPAC Name: (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-2-[[1-hydroxy-2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]amino]-3-methylbutan-1-ol
• SMILES: CC(C)C1C=CC(CC(O)N[C@H](C(C)C)C(O)N2CCC(C3C=CC(Cl)=CC3)CC2)=CC1
• InChI: InChI=1S/C27H43ClN2O2/c1-18(2)21-7-5-20(6-8-21)17-25(31)29-26(19(3)4)27(32)30-15-13-23(14-16-30)22-9-11-24(28)12-10-22/h5-7,9,11-12,18-19,21-23,25-27,29,31-32H,8,10,13-17H2,1-4H3/t21?,22?,25?,26-,27?/m1/s1
• InChIKey: YDYXRBPMSYYOFY-AIKOSQQHSA-N
• XLogP: 5.20
• TPSA: 55.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.11
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-2-[[1-hydroxy-2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]amino]-3-methylbutan-1-ol?

The IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-2-[[1-hydroxy-2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]amino]-3-methylbutan-1-ol (CID 143524909) is (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-2-[[1-hydroxy-2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]amino]-3-methylbutan-1-ol.

What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-2-[[1-hydroxy-2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]amino]-3-methylbutan-1-ol?

The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-2-[[1-hydroxy-2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]amino]-3-methylbutan-1-ol is CC(C)C1C=CC(CC(O)N[C@H](C(C)C)C(O)N2CCC(C3C=CC(Cl)=CC3)CC2)=CC1.

What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-2-[[1-hydroxy-2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]amino]-3-methylbutan-1-ol?

The InChIKey is YDYXRBPMSYYOFY-AIKOSQQHSA-N. The full InChI is InChI=1S/C27H43ClN2O2/c1-18(2)21-7-5-20(6-8-21)17-25(31)29-26(19(3)4)27(32)30-15-13-23(14-16-30)22-9-11-24(28)12-10-22/h5-7,9,11-12,18-19,21-23,25-27,29,31-32H,8,10,13-17H2,1-4H3/t21?,22?,25?,26-,27?/m1/s1.

What are the key properties of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-2-[[1-hydroxy-2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]amino]-3-methylbutan-1-ol?

(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-2-[[1-hydroxy-2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]amino]-3-methylbutan-1-ol has a molecular weight of 463.11 g/mol, XLogP of 5.20, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-2-[[1-hydroxy-2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 143524909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).