N-(5-chloro-2-methoxyphenyl)-3-[(3R)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]propanamide

C23H31ClN2O3 — CID 25477368

About N-(5-chloro-2-methoxyphenyl)-3-[(3R)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]propanamide

N-(5-chloro-2-methoxyphenyl)-3-[(3R)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]propanamide (PubChem CID 25477368) has the molecular formula C23H31ClN2O3 and a molecular weight of 418.97 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-3-[(3R)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methoxyphenyl)-3-[(3R)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]propanamide
• PubChem CID: 25477368
• Molecular Formula: C23H31ClN2O3
• Molecular Weight: 418.97 g/mol
• Exact Mass: 418.20
• IUPAC Name: N-(5-chloro-2-methoxyphenyl)-3-[(3R)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]propanamide
• SMILES: COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(C(=O)CC2=CCCCC2)C1
• InChI: InChI=1S/C23H31ClN2O3/c1-29-21-11-10-19(24)15-20(21)25-22(27)12-9-18-8-5-13-26(16-18)23(28)14-17-6-3-2-4-7-17/h6,10-11,15,18H,2-5,7-9,12-14,16H2,1H3,(H,25,27)/t18-/m1/s1
• InChIKey: JHNJRGLXZNVMAZ-GOSISDBHSA-N
• XLogP: 5.20
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.97
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-[(3R)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]propanamide?

The IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-[(3R)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]propanamide (CID 25477368) is N-(5-chloro-2-methoxyphenyl)-3-[(3R)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]propanamide.

What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-3-[(3R)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]propanamide?

The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-3-[(3R)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]propanamide is COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(C(=O)CC2=CCCCC2)C1.

What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-3-[(3R)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]propanamide?

The InChIKey is JHNJRGLXZNVMAZ-GOSISDBHSA-N. The full InChI is InChI=1S/C23H31ClN2O3/c1-29-21-11-10-19(24)15-20(21)25-22(27)12-9-18-8-5-13-26(16-18)23(28)14-17-6-3-2-4-7-17/h6,10-11,15,18H,2-5,7-9,12-14,16H2,1H3,(H,25,27)/t18-/m1/s1.

What are the key properties of N-(5-chloro-2-methoxyphenyl)-3-[(3R)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]propanamide?

N-(5-chloro-2-methoxyphenyl)-3-[(3R)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]propanamide has a molecular weight of 418.97 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methoxyphenyl)-3-[(3R)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]propanamide is sourced from PubChem (CID 25477368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).