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

C27H46ClN3 — CID 58457598

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

(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-(methylaminomethyl)cyclohexa-2,4-dien-1-yl]methyl]butan-2-amine (PubChem CID 58457598) has the molecular formula C27H46ClN3 and a molecular weight of 448.14 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-(methylaminomethyl)cyclohexa-2,4-dien-1-yl]methyl]butan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-(methylaminomethyl)cyclohexa-2,4-dien-1-yl]methyl]butan-2-amine
• PubChem CID: 58457598
• Molecular Formula: C27H46ClN3
• Molecular Weight: 448.14 g/mol
• Exact Mass: 447.34
• IUPAC Name: (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-(methylaminomethyl)cyclohexa-2,4-dien-1-yl]methyl]butan-2-amine
• SMILES: CNCC1=CC(CN[C@@H](CN2CCC(C3C=CC(Cl)CC3)C(C)(C)C2)C(C)C)CC=C1
• InChI: InChI=1S/C27H46ClN3/c1-20(2)26(30-17-22-8-6-7-21(15-22)16-29-5)18-31-14-13-25(27(3,4)19-31)23-9-11-24(28)12-10-23/h6-7,9,11,15,20,22-26,29-30H,8,10,12-14,16-19H2,1-5H3/t22?,23?,24?,25?,26-/m0/s1
• InChIKey: JEGJAHCNIRKQOC-BJSIRNENSA-N
• XLogP: 5.24
• TPSA: 27.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.14
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
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-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-(methylaminomethyl)cyclohexa-2,4-dien-1-yl]methyl]butan-2-amine?

The IUPAC name of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-(methylaminomethyl)cyclohexa-2,4-dien-1-yl]methyl]butan-2-amine (CID 58457598) is (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-(methylaminomethyl)cyclohexa-2,4-dien-1-yl]methyl]butan-2-amine.

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

The canonical SMILES for (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-(methylaminomethyl)cyclohexa-2,4-dien-1-yl]methyl]butan-2-amine is CNCC1=CC(CN[C@@H](CN2CCC(C3C=CC(Cl)CC3)C(C)(C)C2)C(C)C)CC=C1.

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

The InChIKey is JEGJAHCNIRKQOC-BJSIRNENSA-N. The full InChI is InChI=1S/C27H46ClN3/c1-20(2)26(30-17-22-8-6-7-21(15-22)16-29-5)18-31-14-13-25(27(3,4)19-31)23-9-11-24(28)12-10-23/h6-7,9,11,15,20,22-26,29-30H,8,10,12-14,16-19H2,1-5H3/t22?,23?,24?,25?,26-/m0/s1.

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

(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-(methylaminomethyl)cyclohexa-2,4-dien-1-yl]methyl]butan-2-amine has a molecular weight of 448.14 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-(methylaminomethyl)cyclohexa-2,4-dien-1-yl]methyl]butan-2-amine is sourced from PubChem (CID 58457598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).