(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[4-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine

C34H62ClN3 — CID 58457701

About (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[4-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine

(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[4-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine (PubChem CID 58457701) has the molecular formula C34H62ClN3 and a molecular weight of 548.34 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[4-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[4-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine
• PubChem CID: 58457701
• Molecular Formula: C34H62ClN3
• Molecular Weight: 548.34 g/mol
• Exact Mass: 547.46
• IUPAC Name: (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[4-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine
• SMILES: CC(C)[C@H](CN1CC[C@H](C2C=CC(Cl)CC2)C(C)(C)C1)NCC1CCCC(C2CCC(CN(C)C)CC2)C1
• InChI: InChI=1S/C34H62ClN3/c1-25(2)33(23-38-19-18-32(34(3,4)24-38)29-14-16-31(35)17-15-29)36-21-27-8-7-9-30(20-27)28-12-10-26(11-13-28)22-37(5)6/h14,16,25-33,36H,7-13,15,17-24H2,1-6H3/t26?,27?,28?,29?,30?,31?,32-,33+/m1/s1
• InChIKey: UDHDRFUNLWLSSZ-NBKMSCMISA-N
• XLogP: 7.70
• TPSA: 18.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.34
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[4-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine?

The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[4-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine (CID 58457701) is (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[4-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine.

What is the SMILES notation for (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[4-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine?

The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[4-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine is CC(C)[C@H](CN1CC[C@H](C2C=CC(Cl)CC2)C(C)(C)C1)NCC1CCCC(C2CCC(CN(C)C)CC2)C1.

What is the InChIKey of (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[4-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine?

The InChIKey is UDHDRFUNLWLSSZ-NBKMSCMISA-N. The full InChI is InChI=1S/C34H62ClN3/c1-25(2)33(23-38-19-18-32(34(3,4)24-38)29-14-16-31(35)17-15-29)36-21-27-8-7-9-30(20-27)28-12-10-26(11-13-28)22-37(5)6/h14,16,25-33,36H,7-13,15,17-24H2,1-6H3/t26?,27?,28?,29?,30?,31?,32-,33+/m1/s1.

What are the key properties of (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[4-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine?

(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[4-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine has a molecular weight of 548.34 g/mol, XLogP of 7.70, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[4-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).