(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-(cyclopentylmethylamino)-3-methylbutan-1-one

C24H41ClN2O — CID 58457370

About (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-(cyclopentylmethylamino)-3-methylbutan-1-one

(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-(cyclopentylmethylamino)-3-methylbutan-1-one (PubChem CID 58457370) has the molecular formula C24H41ClN2O and a molecular weight of 409.06 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-(cyclopentylmethylamino)-3-methylbutan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-(cyclopentylmethylamino)-3-methylbutan-1-one
• PubChem CID: 58457370
• Molecular Formula: C24H41ClN2O
• Molecular Weight: 409.06 g/mol
• Exact Mass: 408.29
• IUPAC Name: (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-(cyclopentylmethylamino)-3-methylbutan-1-one
• SMILES: CC(C)[C@@H](NCC1CCCC1)C(=O)N1CCC(C2C=CC(Cl)CC2)C(C)(C)C1
• InChI: InChI=1S/C24H41ClN2O/c1-17(2)22(26-15-18-7-5-6-8-18)23(28)27-14-13-21(24(3,4)16-27)19-9-11-20(25)12-10-19/h9,11,17-22,26H,5-8,10,12-16H2,1-4H3/t19?,20?,21?,22-/m1/s1
• InChIKey: YUQNNTRUIGGUCJ-YMOXTTMHSA-N
• XLogP: 5.24
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.06
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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]-2-(cyclopentylmethylamino)-3-methylbutan-1-one?

The IUPAC name of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-(cyclopentylmethylamino)-3-methylbutan-1-one (CID 58457370) is (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-(cyclopentylmethylamino)-3-methylbutan-1-one.

What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-(cyclopentylmethylamino)-3-methylbutan-1-one?

The canonical SMILES for (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-(cyclopentylmethylamino)-3-methylbutan-1-one is CC(C)[C@@H](NCC1CCCC1)C(=O)N1CCC(C2C=CC(Cl)CC2)C(C)(C)C1.

What is the InChIKey of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-(cyclopentylmethylamino)-3-methylbutan-1-one?

The InChIKey is YUQNNTRUIGGUCJ-YMOXTTMHSA-N. The full InChI is InChI=1S/C24H41ClN2O/c1-17(2)22(26-15-18-7-5-6-8-18)23(28)27-14-13-21(24(3,4)16-27)19-9-11-20(25)12-10-19/h9,11,17-22,26H,5-8,10,12-16H2,1-4H3/t19?,20?,21?,22-/m1/s1.

What are the key properties of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-(cyclopentylmethylamino)-3-methylbutan-1-one?

(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-(cyclopentylmethylamino)-3-methylbutan-1-one has a molecular weight of 409.06 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 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]-2-(cyclopentylmethylamino)-3-methylbutan-1-one is sourced from PubChem (CID 58457370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).