N-tert-butyl-4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide

C28H32ClN3O7 — CID 4036222

About N-tert-butyl-4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide

N-tert-butyl-4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 4036222) has the molecular formula C28H32ClN3O7 and a molecular weight of 558.03 g/mol. Its IUPAC name is N-tert-butyl-4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-tert-butyl-4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide
• PubChem CID: 4036222
• Molecular Formula: C28H32ClN3O7
• Molecular Weight: 558.03 g/mol
• Exact Mass: 557.19
• IUPAC Name: N-tert-butyl-4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide
• SMILES: COc1ccc(CCN(Cc2ccco2)C(=O)CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)(C)C)cc1OC
• InChI: InChI=1S/C28H32ClN3O7/c1-28(2,3)31(27(34)20-9-10-22(29)23(16-20)32(35)36)18-26(33)30(17-21-7-6-14-39-21)13-12-19-8-11-24(37-4)25(15-19)38-5/h6-11,14-16H,12-13,17-18H2,1-5H3
• InChIKey: XIOLRXTUPJWHQB-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 115.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.03
LogP ≤ 5	5.37
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-tert-butyl-4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide?

The IUPAC name of N-tert-butyl-4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide (CID 4036222) is N-tert-butyl-4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide.

What is the SMILES notation for N-tert-butyl-4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide?

The canonical SMILES for N-tert-butyl-4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide is COc1ccc(CCN(Cc2ccco2)C(=O)CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)(C)C)cc1OC.

What is the InChIKey of N-tert-butyl-4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide?

The InChIKey is XIOLRXTUPJWHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O7/c1-28(2,3)31(27(34)20-9-10-22(29)23(16-20)32(35)36)18-26(33)30(17-21-7-6-14-39-21)13-12-19-8-11-24(37-4)25(15-19)38-5/h6-11,14-16H,12-13,17-18H2,1-5H3.

What are the key properties of N-tert-butyl-4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide?

N-tert-butyl-4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 558.03 g/mol, XLogP of 5.37, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 4036222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).