4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide

C₂₂H₃₀ClN₃O₄ — CID 4636812

About 4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide

4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide (PubChem CID 4636812) has the molecular formula C₂₂H₃₀ClN₃O₄ and a molecular weight of 435.95 g/mol. Its IUPAC name is 4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
• PubChem CID: 4636812
• Molecular Formula: C₂₂H₃₀ClN₃O₄
• Molecular Weight: 435.95 g/mol
• Exact Mass: 435.19
• IUPAC Name: 4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
• SMILES: COCCCN(CC(=O)N(CCOC)Cc1cccn1C)C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C22H30ClN3O4/c1-24-11-4-6-20(24)16-25(13-15-30-3)21(27)17-26(12-5-14-29-2)22(28)18-7-9-19(23)10-8-18/h4,6-11H,5,12-17H2,1-3H3
• InChIKey: PQNZRTVDKRMMRS-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 64.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.95
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide?

The IUPAC name of 4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide (CID 4636812) is 4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide.

What is the SMILES notation for 4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide?

The canonical SMILES for 4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide is COCCCN(CC(=O)N(CCOC)Cc1cccn1C)C(=O)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide?

The InChIKey is PQNZRTVDKRMMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O4/c1-24-11-4-6-20(24)16-25(13-15-30-3)21(27)17-26(12-5-14-29-2)22(28)18-7-9-19(23)10-8-18/h4,6-11H,5,12-17H2,1-3H3.

What are the key properties of 4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide?

4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide has a molecular weight of 435.95 g/mol, XLogP of 2.83, 12 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-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 4636812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4636812 — identifiers, structure, computed properties (public domain)

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