4-acetyl-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide

C23H35N5O2 — CID 25264263

About 4-acetyl-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide

4-acetyl-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide (PubChem CID 25264263) has the molecular formula C23H35N5O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 4-acetyl-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-acetyl-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide
• PubChem CID: 25264263
• Molecular Formula: C23H35N5O2
• Molecular Weight: 413.57 g/mol
• Exact Mass: 413.28
• IUPAC Name: 4-acetyl-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide
• SMILES: CC(=O)N1CCN(C(=O)Nc2ccc(N3CCC(N4CCCC4C)C3)c(C)c2)CC1
• InChI: InChI=1S/C23H35N5O2/c1-17-15-20(24-23(30)26-13-11-25(12-14-26)19(3)29)6-7-22(17)27-10-8-21(16-27)28-9-4-5-18(28)2/h6-7,15,18,21H,4-5,8-14,16H2,1-3H3,(H,24,30)
• InChIKey: QVEYYVHLQBRQNF-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 59.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.57
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide?

The IUPAC name of 4-acetyl-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide (CID 25264263) is 4-acetyl-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-acetyl-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide?

The canonical SMILES for 4-acetyl-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide is CC(=O)N1CCN(C(=O)Nc2ccc(N3CCC(N4CCCC4C)C3)c(C)c2)CC1.

What is the InChIKey of 4-acetyl-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide?

The InChIKey is QVEYYVHLQBRQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2/c1-17-15-20(24-23(30)26-13-11-25(12-14-26)19(3)29)6-7-22(17)27-10-8-21(16-27)28-9-4-5-18(28)2/h6-7,15,18,21H,4-5,8-14,16H2,1-3H3,(H,24,30).

What are the key properties of 4-acetyl-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide?

4-acetyl-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide has a molecular weight of 413.57 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyl-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 25264263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).