N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-chloro-4-nitro-N-prop-2-enylbenzamide

C25H22ClN3O7 — CID 42664628

About N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-chloro-4-nitro-N-prop-2-enylbenzamide

N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-chloro-4-nitro-N-prop-2-enylbenzamide (PubChem CID 42664628) has the molecular formula C25H22ClN3O7 and a molecular weight of 511.92 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-chloro-4-nitro-N-prop-2-enylbenzamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-chloro-4-nitro-N-prop-2-enylbenzamide
• PubChem CID: 42664628
• Molecular Formula: C25H22ClN3O7
• Molecular Weight: 511.92 g/mol
• Exact Mass: 511.11
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-chloro-4-nitro-N-prop-2-enylbenzamide
• SMILES: C=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1)C(=O)c1ccc([N+](=O)[O-])cc1Cl
• InChI: InChI=1S/C25H22ClN3O7/c1-2-9-27(25(31)20-7-6-18(29(32)33)12-21(20)26)15-24(30)28(14-19-4-3-10-34-19)13-17-5-8-22-23(11-17)36-16-35-22/h2-8,10-12H,1,9,13-16H2
• InChIKey: WHGXSLMSEWCVTH-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 115.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.92
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-chloro-4-nitro-N-prop-2-enylbenzamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-chloro-4-nitro-N-prop-2-enylbenzamide (CID 42664628) is N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-chloro-4-nitro-N-prop-2-enylbenzamide.

What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-chloro-4-nitro-N-prop-2-enylbenzamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-chloro-4-nitro-N-prop-2-enylbenzamide is C=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1)C(=O)c1ccc([N+](=O)[O-])cc1Cl.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-chloro-4-nitro-N-prop-2-enylbenzamide?

The InChIKey is WHGXSLMSEWCVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O7/c1-2-9-27(25(31)20-7-6-18(29(32)33)12-21(20)26)15-24(30)28(14-19-4-3-10-34-19)13-17-5-8-22-23(11-17)36-16-35-22/h2-8,10-12H,1,9,13-16H2.

What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-chloro-4-nitro-N-prop-2-enylbenzamide?

N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-chloro-4-nitro-N-prop-2-enylbenzamide has a molecular weight of 511.92 g/mol, XLogP of 4.43, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-chloro-4-nitro-N-prop-2-enylbenzamide is sourced from PubChem (CID 42664628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).