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

C23H31N3O4 — CID 42767770

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

N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide (PubChem CID 42767770) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
• PubChem CID: 42767770
• Molecular Formula: C23H31N3O4
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.23
• IUPAC Name: N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
• SMILES: CC(C)CN(Cc1cccn1C)C(=O)CN(C(=O)c1ccc2c(c1)OCO2)C(C)C
• InChI: InChI=1S/C23H31N3O4/c1-16(2)12-25(13-19-7-6-10-24(19)5)22(27)14-26(17(3)4)23(28)18-8-9-20-21(11-18)30-15-29-20/h6-11,16-17H,12-15H2,1-5H3
• InChIKey: QMYXLBAEANDYPA-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 64.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide (CID 42767770) is N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide.

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

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

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

The InChIKey is QMYXLBAEANDYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-16(2)12-25(13-19-7-6-10-24(19)5)22(27)14-26(17(3)4)23(28)18-8-9-20-21(11-18)30-15-29-20/h6-11,16-17H,12-15H2,1-5H3.

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

N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42767770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).