1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide

C27H41ClN4O2 — CID 141484403

About 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide (PubChem CID 141484403) has the molecular formula C27H41ClN4O2 and a molecular weight of 489.10 g/mol. Its IUPAC name is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide
• PubChem CID: 141484403
• Molecular Formula: C27H41ClN4O2
• Molecular Weight: 489.10 g/mol
• Exact Mass: 488.29
• IUPAC Name: 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide
• SMILES: CCNC1CC2CCC(C1)N2CCCN(C(=O)C1CCN(C(C)=O)CC1)c1ccc(C)c(Cl)c1
• InChI: InChI=1S/C27H41ClN4O2/c1-4-29-22-16-23-8-9-24(17-22)31(23)12-5-13-32(25-7-6-19(2)26(28)18-25)27(34)21-10-14-30(15-11-21)20(3)33/h6-7,18,21-24,29H,4-5,8-17H2,1-3H3
• InChIKey: WLXYTNZANAOPPQ-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.10
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide?

The IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide (CID 141484403) is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide?

The canonical SMILES for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide is CCNC1CC2CCC(C1)N2CCCN(C(=O)C1CCN(C(C)=O)CC1)c1ccc(C)c(Cl)c1.

What is the InChIKey of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide?

The InChIKey is WLXYTNZANAOPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41ClN4O2/c1-4-29-22-16-23-8-9-24(17-22)31(23)12-5-13-32(25-7-6-19(2)26(28)18-25)27(34)21-10-14-30(15-11-21)20(3)33/h6-7,18,21-24,29H,4-5,8-17H2,1-3H3.

What are the key properties of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide?

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide has a molecular weight of 489.10 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 141484403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).