(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-cyclohexyl-5-(methoxymethyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine

C33H55ClN2O — CID 58457472

About (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-cyclohexyl-5-(methoxymethyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine

(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-cyclohexyl-5-(methoxymethyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine (PubChem CID 58457472) has the molecular formula C33H55ClN2O and a molecular weight of 531.27 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-cyclohexyl-5-(methoxymethyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-cyclohexyl-5-(methoxymethyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine
• PubChem CID: 58457472
• Molecular Formula: C33H55ClN2O
• Molecular Weight: 531.27 g/mol
• Exact Mass: 530.40
• IUPAC Name: (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-cyclohexyl-5-(methoxymethyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine
• SMILES: COCC1CC(CN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)C(C)(C)C2)C(C)C)=CC(C2CCCCC2)C1
• InChI: InChI=1S/C33H55ClN2O/c1-24(2)32(21-36-16-15-31(33(3,4)23-36)28-11-13-30(34)14-12-28)35-20-25-17-26(22-37-5)19-29(18-25)27-9-7-6-8-10-27/h11,13-14,18,24,26-29,31-32,35H,6-10,12,15-17,19-23H2,1-5H3/t26?,28?,29?,31?,32-/m0/s1
• InChIKey: BXYMASPCYHTPST-IGFWLCDCSA-N
• XLogP: 7.83
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.27
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-cyclohexyl-5-(methoxymethyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine?

The IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-cyclohexyl-5-(methoxymethyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine (CID 58457472) is (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-cyclohexyl-5-(methoxymethyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine.

What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-cyclohexyl-5-(methoxymethyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine?

The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-cyclohexyl-5-(methoxymethyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine is COCC1CC(CN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)C(C)(C)C2)C(C)C)=CC(C2CCCCC2)C1.

What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-cyclohexyl-5-(methoxymethyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine?

The InChIKey is BXYMASPCYHTPST-IGFWLCDCSA-N. The full InChI is InChI=1S/C33H55ClN2O/c1-24(2)32(21-36-16-15-31(33(3,4)23-36)28-11-13-30(34)14-12-28)35-20-25-17-26(22-37-5)19-29(18-25)27-9-7-6-8-10-27/h11,13-14,18,24,26-29,31-32,35H,6-10,12,15-17,19-23H2,1-5H3/t26?,28?,29?,31?,32-/m0/s1.

What are the key properties of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-cyclohexyl-5-(methoxymethyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine?

(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-cyclohexyl-5-(methoxymethyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine has a molecular weight of 531.27 g/mol, XLogP of 7.83, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-cyclohexyl-5-(methoxymethyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).