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

C27H45ClN2O — CID 58457284

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

(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,3-dien-1-yl]methyl]pentan-2-amine (PubChem CID 58457284) has the molecular formula C27H45ClN2O and a molecular weight of 449.12 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,3-dien-1-yl]methyl]pentan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,3-dien-1-yl]methyl]pentan-2-amine
• PubChem CID: 58457284
• Molecular Formula: C27H45ClN2O
• Molecular Weight: 449.12 g/mol
• Exact Mass: 448.32
• IUPAC Name: (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,3-dien-1-yl]methyl]pentan-2-amine
• SMILES: CCC[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCC1=CC=CC(COC)C1
• InChI: InChI=1S/C27H45ClN2O/c1-5-7-25(29-17-21-8-6-9-22(16-21)19-31-4)18-30-15-14-26(27(2,3)20-30)23-10-12-24(28)13-11-23/h6,8-9,12,22-23,25-26,29H,5,7,10-11,13-20H2,1-4H3/t22?,23?,25-,26?/m1/s1
• InChIKey: CBRPGEWZKXMFLW-YRRAIISYSA-N
• XLogP: 6.16
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.12
LogP ≤ 5	6.16
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-1,3-dien-1-yl]methyl]pentan-2-amine?

The IUPAC name of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,3-dien-1-yl]methyl]pentan-2-amine (CID 58457284) is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,3-dien-1-yl]methyl]pentan-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-1,3-dien-1-yl]methyl]pentan-2-amine?

The canonical SMILES for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,3-dien-1-yl]methyl]pentan-2-amine is CCC[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCC1=CC=CC(COC)C1.

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

The InChIKey is CBRPGEWZKXMFLW-YRRAIISYSA-N. The full InChI is InChI=1S/C27H45ClN2O/c1-5-7-25(29-17-21-8-6-9-22(16-21)19-31-4)18-30-15-14-26(27(2,3)20-30)23-10-12-24(28)13-11-23/h6,8-9,12,22-23,25-26,29H,5,7,10-11,13-20H2,1-4H3/t22?,23?,25-,26?/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-1,3-dien-1-yl]methyl]pentan-2-amine?

(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,3-dien-1-yl]methyl]pentan-2-amine has a molecular weight of 449.12 g/mol, XLogP of 6.16, 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-1,3-dien-1-yl]methyl]pentan-2-amine is sourced from PubChem (CID 58457284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).