N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-1,3-benzodioxole-5-carboxamide

C22H27N3O5 — CID 5041159

About N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-1,3-benzodioxole-5-carboxamide

N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 5041159) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-1,3-benzodioxole-5-carboxamide
• PubChem CID: 5041159
• Molecular Formula: C22H27N3O5
• Molecular Weight: 413.47 g/mol
• Exact Mass: 413.20
• IUPAC Name: N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-1,3-benzodioxole-5-carboxamide
• SMILES: COCCN(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H27N3O5/c1-23-9-3-4-18(23)13-25(17-6-7-17)21(26)14-24(10-11-28-2)22(27)16-5-8-19-20(12-16)30-15-29-19/h3-5,8-9,12,17H,6-7,10-11,13-15H2,1-2H3
• InChIKey: JOMXOKNVAHBLAG-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 73.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.47
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-1,3-benzodioxole-5-carboxamide (CID 5041159) is N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-1,3-benzodioxole-5-carboxamide is COCCN(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-1,3-benzodioxole-5-carboxamide?

The InChIKey is JOMXOKNVAHBLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-23-9-3-4-18(23)13-25(17-6-7-17)21(26)14-24(10-11-28-2)22(27)16-5-8-19-20(12-16)30-15-29-19/h3-5,8-9,12,17H,6-7,10-11,13-15H2,1-2H3.

What are the key properties of N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-1,3-benzodioxole-5-carboxamide?

N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 413.47 g/mol, XLogP of 2.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 5041159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).