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

C25H31N3O4 — CID 1057084

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

N-cyclohexyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 1057084) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-cyclohexyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-cyclohexyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 1057084
• Molecular Formula: C25H31N3O4
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.23
• IUPAC Name: N-cyclohexyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
• SMILES: Cn1cccc1CN(C(=O)CN(C(=O)c1ccc2c(c1)OCO2)C1CCCCC1)C1CC1
• InChI: InChI=1S/C25H31N3O4/c1-26-13-5-8-21(26)15-27(20-10-11-20)24(29)16-28(19-6-3-2-4-7-19)25(30)18-9-12-22-23(14-18)32-17-31-22/h5,8-9,12-14,19-20H,2-4,6-7,10-11,15-17H2,1H3
• InChIKey: AQMSCIURIBLVNB-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 64.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-cyclohexyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 1057084) is N-cyclohexyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

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

The canonical SMILES for N-cyclohexyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is Cn1cccc1CN(C(=O)CN(C(=O)c1ccc2c(c1)OCO2)C1CCCCC1)C1CC1.

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

The InChIKey is AQMSCIURIBLVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-26-13-5-8-21(26)15-27(20-10-11-20)24(29)16-28(19-6-3-2-4-7-19)25(30)18-9-12-22-23(14-18)32-17-31-22/h5,8-9,12-14,19-20H,2-4,6-7,10-11,15-17H2,1H3.

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

N-cyclohexyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 1057084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).