4-chloro-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-propylbenzamide

C22H29ClN4O4 — CID 42767742

About 4-chloro-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-propylbenzamide

4-chloro-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-propylbenzamide (PubChem CID 42767742) has the molecular formula C22H29ClN4O4 and a molecular weight of 448.95 g/mol. Its IUPAC name is 4-chloro-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-propylbenzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-propylbenzamide
• PubChem CID: 42767742
• Molecular Formula: C22H29ClN4O4
• Molecular Weight: 448.95 g/mol
• Exact Mass: 448.19
• IUPAC Name: 4-chloro-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-propylbenzamide
• SMILES: CCCN(CC(=O)N(Cc1cccn1C)CC(C)C)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C22H29ClN4O4/c1-5-10-25(22(29)17-8-9-19(23)20(12-17)27(30)31)15-21(28)26(13-16(2)3)14-18-7-6-11-24(18)4/h6-9,11-12,16H,5,10,13-15H2,1-4H3
• InChIKey: ZBMHJCKYKAFHAF-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 88.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.95
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-propylbenzamide?

The IUPAC name of 4-chloro-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-propylbenzamide (CID 42767742) is 4-chloro-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-propylbenzamide.

What is the SMILES notation for 4-chloro-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-propylbenzamide?

The canonical SMILES for 4-chloro-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-propylbenzamide is CCCN(CC(=O)N(Cc1cccn1C)CC(C)C)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.

What is the InChIKey of 4-chloro-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-propylbenzamide?

The InChIKey is ZBMHJCKYKAFHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O4/c1-5-10-25(22(29)17-8-9-19(23)20(12-17)27(30)31)15-21(28)26(13-16(2)3)14-18-7-6-11-24(18)4/h6-9,11-12,16H,5,10,13-15H2,1-4H3.

What are the key properties of 4-chloro-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-propylbenzamide?

4-chloro-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-propylbenzamide has a molecular weight of 448.95 g/mol, XLogP of 4.12, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-propylbenzamide is sourced from PubChem (CID 42767742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).