N-cyclopropyl-3-methyl-N-[[4-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl]benzamide

C29H33N3O — CID 42864184

About N-cyclopropyl-3-methyl-N-[[4-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl]benzamide

N-cyclopropyl-3-methyl-N-[[4-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl]benzamide (PubChem CID 42864184) has the molecular formula C29H33N3O and a molecular weight of 439.60 g/mol. Its IUPAC name is N-cyclopropyl-3-methyl-N-[[4-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-3-methyl-N-[[4-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl]benzamide
• PubChem CID: 42864184
• Molecular Formula: C29H33N3O
• Molecular Weight: 439.60 g/mol
• Exact Mass: 439.26
• IUPAC Name: N-cyclopropyl-3-methyl-N-[[4-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl]benzamide
• SMILES: Cc1cccc(C(=O)N(CC2CN(Cc3cccnc3)CC2c2ccccc2C)C2CC2)c1
• InChI: InChI=1S/C29H33N3O/c1-21-7-5-10-24(15-21)29(33)32(26-12-13-26)19-25-18-31(17-23-9-6-14-30-16-23)20-28(25)27-11-4-3-8-22(27)2/h3-11,14-16,25-26,28H,12-13,17-20H2,1-2H3
• InChIKey: ZZVAAQCYZMHZGD-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 36.44 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.60
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-methyl-N-[[4-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl]benzamide?

The IUPAC name of N-cyclopropyl-3-methyl-N-[[4-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl]benzamide (CID 42864184) is N-cyclopropyl-3-methyl-N-[[4-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl]benzamide.

What is the SMILES notation for N-cyclopropyl-3-methyl-N-[[4-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl]benzamide?

The canonical SMILES for N-cyclopropyl-3-methyl-N-[[4-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl]benzamide is Cc1cccc(C(=O)N(CC2CN(Cc3cccnc3)CC2c2ccccc2C)C2CC2)c1.

What is the InChIKey of N-cyclopropyl-3-methyl-N-[[4-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl]benzamide?

The InChIKey is ZZVAAQCYZMHZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O/c1-21-7-5-10-24(15-21)29(33)32(26-12-13-26)19-25-18-31(17-23-9-6-14-30-16-23)20-28(25)27-11-4-3-8-22(27)2/h3-11,14-16,25-26,28H,12-13,17-20H2,1-2H3.

What are the key properties of N-cyclopropyl-3-methyl-N-[[4-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl]benzamide?

N-cyclopropyl-3-methyl-N-[[4-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 439.60 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-3-methyl-N-[[4-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 42864184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).