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

C22H30ClN3O3 — CID 3361341

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

N-butan-2-yl-4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide (PubChem CID 3361341) has the molecular formula C22H30ClN3O3 and a molecular weight of 419.95 g/mol. Its IUPAC name is N-butan-2-yl-4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-butan-2-yl-4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
• PubChem CID: 3361341
• Molecular Formula: C22H30ClN3O3
• Molecular Weight: 419.95 g/mol
• Exact Mass: 419.20
• IUPAC Name: N-butan-2-yl-4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
• SMILES: CCC(C)N(CC(=O)N(CCOC)Cc1cccn1C)C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C22H30ClN3O3/c1-5-17(2)26(22(28)18-8-10-19(23)11-9-18)16-21(27)25(13-14-29-4)15-20-7-6-12-24(20)3/h6-12,17H,5,13-16H2,1-4H3
• InChIKey: NIFGKKHJRNYBSY-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.95
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide?

The IUPAC name of N-butan-2-yl-4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide (CID 3361341) is N-butan-2-yl-4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide.

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

The canonical SMILES for N-butan-2-yl-4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide is CCC(C)N(CC(=O)N(CCOC)Cc1cccn1C)C(=O)c1ccc(Cl)cc1.

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

The InChIKey is NIFGKKHJRNYBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O3/c1-5-17(2)26(22(28)18-8-10-19(23)11-9-18)16-21(27)25(13-14-29-4)15-20-7-6-12-24(20)3/h6-12,17H,5,13-16H2,1-4H3.

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

N-butan-2-yl-4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide has a molecular weight of 419.95 g/mol, XLogP of 3.59, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 3361341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).