(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpentan-2-amine

C28H47ClN2O — CID 58457546

About (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpentan-2-amine

(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpentan-2-amine (PubChem CID 58457546) has the molecular formula C28H47ClN2O and a molecular weight of 463.15 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpentan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpentan-2-amine
• PubChem CID: 58457546
• Molecular Formula: C28H47ClN2O
• Molecular Weight: 463.15 g/mol
• Exact Mass: 462.34
• IUPAC Name: (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpentan-2-amine
• SMILES: COCC1=CC(CN[C@H](CC(C)C)CN2CCC(C3CC=C(Cl)CC3)C(C)(C)C2)=CCC1
• InChI: InChI=1S/C28H47ClN2O/c1-21(2)15-26(30-17-22-7-6-8-23(16-22)19-32-5)18-31-14-13-27(28(3,4)20-31)24-9-11-25(29)12-10-24/h7,11,16,21,24,26-27,30H,6,8-10,12-15,17-20H2,1-5H3/t24?,26-,27?/m1/s1
• InChIKey: DYDYZZZPDQBFNZ-HHZPJPPKSA-N
• XLogP: 6.55
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.15
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpentan-2-amine?

The IUPAC name of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpentan-2-amine (CID 58457546) is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpentan-2-amine.

What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpentan-2-amine?

The canonical SMILES for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpentan-2-amine is COCC1=CC(CN[C@H](CC(C)C)CN2CCC(C3CC=C(Cl)CC3)C(C)(C)C2)=CCC1.

What is the InChIKey of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpentan-2-amine?

The InChIKey is DYDYZZZPDQBFNZ-HHZPJPPKSA-N. The full InChI is InChI=1S/C28H47ClN2O/c1-21(2)15-26(30-17-22-7-6-8-23(16-22)19-32-5)18-31-14-13-27(28(3,4)20-31)24-9-11-25(29)12-10-24/h7,11,16,21,24,26-27,30H,6,8-10,12-15,17-20H2,1-5H3/t24?,26-,27?/m1/s1.

What are the key properties of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpentan-2-amine?

(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpentan-2-amine has a molecular weight of 463.15 g/mol, XLogP of 6.55, 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-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpentan-2-amine is sourced from PubChem (CID 58457546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).