N-butan-2-yl-2-chloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide

C22H27ClN4O4 — CID 3449553

About N-butan-2-yl-2-chloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide

N-butan-2-yl-2-chloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide (PubChem CID 3449553) has the molecular formula C22H27ClN4O4 and a molecular weight of 446.94 g/mol. Its IUPAC name is N-butan-2-yl-2-chloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-chloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide
• PubChem CID: 3449553
• Molecular Formula: C22H27ClN4O4
• Molecular Weight: 446.94 g/mol
• Exact Mass: 446.17
• IUPAC Name: N-butan-2-yl-2-chloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide
• SMILES: CCC(C)N(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)c1ccc([N+](=O)[O-])cc1Cl
• InChI: InChI=1S/C22H27ClN4O4/c1-4-15(2)25(22(29)19-10-9-17(27(30)31)12-20(19)23)14-21(28)26(16-7-8-16)13-18-6-5-11-24(18)3/h5-6,9-12,15-16H,4,7-8,13-14H2,1-3H3
• InChIKey: LMDXZAUELGKYCT-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 88.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.94
LogP ≤ 5	4.02
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 N-butan-2-yl-2-chloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide?

The IUPAC name of N-butan-2-yl-2-chloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide (CID 3449553) is N-butan-2-yl-2-chloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide.

What is the SMILES notation for N-butan-2-yl-2-chloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide?

The canonical SMILES for N-butan-2-yl-2-chloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide is CCC(C)N(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)c1ccc([N+](=O)[O-])cc1Cl.

What is the InChIKey of N-butan-2-yl-2-chloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide?

The InChIKey is LMDXZAUELGKYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O4/c1-4-15(2)25(22(29)19-10-9-17(27(30)31)12-20(19)23)14-21(28)26(16-7-8-16)13-18-6-5-11-24(18)3/h5-6,9-12,15-16H,4,7-8,13-14H2,1-3H3.

What are the key properties of N-butan-2-yl-2-chloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide?

N-butan-2-yl-2-chloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide has a molecular weight of 446.94 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-chloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide is sourced from PubChem (CID 3449553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).