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

C23H29N3O4 — CID 7361350

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

N-[(2R)-butan-2-yl]-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 7361350) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 7361350
• Molecular Formula: C23H29N3O4
• Molecular Weight: 411.50 g/mol
• Exact Mass: 411.22
• IUPAC Name: N-[(2R)-butan-2-yl]-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CC[C@@H](C)N(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H29N3O4/c1-4-16(2)25(23(28)17-7-10-20-21(12-17)30-15-29-20)14-22(27)26(18-8-9-18)13-19-6-5-11-24(19)3/h5-7,10-12,16,18H,4,8-9,13-15H2,1-3H3/t16-/m1/s1
• InChIKey: GFFLELCNCFDWMM-MRXNPFEDSA-N
• XLogP: 3.19
• 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	411.50
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-butan-2-yl]-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 7361350) is N-[(2R)-butan-2-yl]-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

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

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

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

The InChIKey is GFFLELCNCFDWMM-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-4-16(2)25(23(28)17-7-10-20-21(12-17)30-15-29-20)14-22(27)26(18-8-9-18)13-19-6-5-11-24(19)3/h5-7,10-12,16,18H,4,8-9,13-15H2,1-3H3/t16-/m1/s1.

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

N-[(2R)-butan-2-yl]-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 411.50 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-butan-2-yl]-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 7361350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).