N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide

C27H31N3O7 — CID 3900240

About N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide (PubChem CID 3900240) has the molecular formula C27H31N3O7 and a molecular weight of 509.56 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide
• PubChem CID: 3900240
• Molecular Formula: C27H31N3O7
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.22
• IUPAC Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide
• SMILES: COc1ccc(CCN(Cc2ccco2)C(=O)CN(C(=O)c2cccc([N+](=O)[O-])c2)C(C)C)cc1OC
• InChI: InChI=1S/C27H31N3O7/c1-19(2)29(27(32)21-7-5-8-22(16-21)30(33)34)18-26(31)28(17-23-9-6-14-37-23)13-12-20-10-11-24(35-3)25(15-20)36-4/h5-11,14-16,19H,12-13,17-18H2,1-4H3
• InChIKey: QZVBYGNTDGFFCW-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 115.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide?

The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide (CID 3900240) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide.

What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide?

The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide is COc1ccc(CCN(Cc2ccco2)C(=O)CN(C(=O)c2cccc([N+](=O)[O-])c2)C(C)C)cc1OC.

What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide?

The InChIKey is QZVBYGNTDGFFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O7/c1-19(2)29(27(32)21-7-5-8-22(16-21)30(33)34)18-26(31)28(17-23-9-6-14-37-23)13-12-20-10-11-24(35-3)25(15-20)36-4/h5-11,14-16,19H,12-13,17-18H2,1-4H3.

What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide?

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 509.56 g/mol, XLogP of 4.33, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 3900240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).