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

C22H27Cl2N3O2 — CID 4579819

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

N-butan-2-yl-3,4-dichloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide (PubChem CID 4579819) has the molecular formula C22H27Cl2N3O2 and a molecular weight of 436.38 g/mol. Its IUPAC name is N-butan-2-yl-3,4-dichloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-butan-2-yl-3,4-dichloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
• PubChem CID: 4579819
• Molecular Formula: C22H27Cl2N3O2
• Molecular Weight: 436.38 g/mol
• Exact Mass: 435.15
• IUPAC Name: N-butan-2-yl-3,4-dichloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
• SMILES: CCC(C)N(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C22H27Cl2N3O2/c1-4-15(2)26(22(29)16-7-10-19(23)20(24)12-16)14-21(28)27(17-8-9-17)13-18-6-5-11-25(18)3/h5-7,10-12,15,17H,4,8-9,13-14H2,1-3H3
• InChIKey: JREHLSABWCMFPG-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.38
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-butan-2-yl-3,4-dichloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide (CID 4579819) is N-butan-2-yl-3,4-dichloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide.

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

The canonical SMILES for N-butan-2-yl-3,4-dichloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide is CCC(C)N(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)c1ccc(Cl)c(Cl)c1.

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

The InChIKey is JREHLSABWCMFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N3O2/c1-4-15(2)26(22(29)16-7-10-19(23)20(24)12-16)14-21(28)27(17-8-9-17)13-18-6-5-11-25(18)3/h5-7,10-12,15,17H,4,8-9,13-14H2,1-3H3.

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

N-butan-2-yl-3,4-dichloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide has a molecular weight of 436.38 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-3,4-dichloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 4579819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).