N-butan-2-yl-3,4-dichloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide

C22H29Cl2N3O3 — CID 4665643

About N-butan-2-yl-3,4-dichloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide

N-butan-2-yl-3,4-dichloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide (PubChem CID 4665643) has the molecular formula C22H29Cl2N3O3 and a molecular weight of 454.40 g/mol. Its IUPAC name is N-butan-2-yl-3,4-dichloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-butan-2-yl-3,4-dichloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
• PubChem CID: 4665643
• Molecular Formula: C22H29Cl2N3O3
• Molecular Weight: 454.40 g/mol
• Exact Mass: 453.16
• IUPAC Name: N-butan-2-yl-3,4-dichloro-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)c(Cl)c1
• InChI: InChI=1S/C22H29Cl2N3O3/c1-5-16(2)27(22(29)17-8-9-19(23)20(24)13-17)15-21(28)26(11-12-30-4)14-18-7-6-10-25(18)3/h6-10,13,16H,5,11-12,14-15H2,1-4H3
• InChIKey: MFEKJAROTVXKDC-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.40
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-butan-2-yl-3,4-dichloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide (CID 4665643) is N-butan-2-yl-3,4-dichloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide.

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

The canonical SMILES for N-butan-2-yl-3,4-dichloro-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)c(Cl)c1.

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

The InChIKey is MFEKJAROTVXKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2N3O3/c1-5-16(2)27(22(29)17-8-9-19(23)20(24)13-17)15-21(28)26(11-12-30-4)14-18-7-6-10-25(18)3/h6-10,13,16H,5,11-12,14-15H2,1-4H3.

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

N-butan-2-yl-3,4-dichloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide has a molecular weight of 454.40 g/mol, XLogP of 4.25, 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-3,4-dichloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 4665643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).