3,5-dichloro-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide

C23H27Cl2N3O — CID 59401795

About 3,5-dichloro-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide

3,5-dichloro-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide (PubChem CID 59401795) has the molecular formula C23H27Cl2N3O and a molecular weight of 432.40 g/mol. Its IUPAC name is 3,5-dichloro-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide
• PubChem CID: 59401795
• Molecular Formula: C23H27Cl2N3O
• Molecular Weight: 432.40 g/mol
• Exact Mass: 431.15
• IUPAC Name: 3,5-dichloro-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide
• SMILES: Cc1cc(NC(=O)c2cc(Cl)cc(Cl)c2)ccc1N1CCC(N2CCCC2C)C1
• InChI: InChI=1S/C23H27Cl2N3O/c1-15-10-20(26-23(29)17-11-18(24)13-19(25)12-17)5-6-22(15)27-9-7-21(14-27)28-8-3-4-16(28)2/h5-6,10-13,16,21H,3-4,7-9,14H2,1-2H3,(H,26,29)
• InChIKey: KHNWVNJDETVWJR-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.40
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide?

The IUPAC name of 3,5-dichloro-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide (CID 59401795) is 3,5-dichloro-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide.

What is the SMILES notation for 3,5-dichloro-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide?

The canonical SMILES for 3,5-dichloro-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide is Cc1cc(NC(=O)c2cc(Cl)cc(Cl)c2)ccc1N1CCC(N2CCCC2C)C1.

What is the InChIKey of 3,5-dichloro-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide?

The InChIKey is KHNWVNJDETVWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O/c1-15-10-20(26-23(29)17-11-18(24)13-19(25)12-17)5-6-22(15)27-9-7-21(14-27)28-8-3-4-16(28)2/h5-6,10-13,16,21H,3-4,7-9,14H2,1-2H3,(H,26,29).

What are the key properties of 3,5-dichloro-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide?

3,5-dichloro-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide has a molecular weight of 432.40 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide is sourced from PubChem (CID 59401795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).