N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide

C29H35N3O6S — CID 3301127

About N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide (PubChem CID 3301127) has the molecular formula C29H35N3O6S and a molecular weight of 553.68 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide
• PubChem CID: 3301127
• Molecular Formula: C29H35N3O6S
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.22
• IUPAC Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide
• SMILES: COc1ccc(CCN(Cc2sccc2C)C(=O)CN(CC(C)C)C(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
• InChI: InChI=1S/C29H35N3O6S/c1-20(2)17-31(29(34)23-7-9-24(10-8-23)32(35)36)19-28(33)30(18-27-21(3)13-15-39-27)14-12-22-6-11-25(37-4)26(16-22)38-5/h6-11,13,15-16,20H,12,14,17-19H2,1-5H3
• InChIKey: IFRKMIMMFCQNOR-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 102.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	5.35
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-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide?

The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide (CID 3301127) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide.

What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide?

The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide is COc1ccc(CCN(Cc2sccc2C)C(=O)CN(CC(C)C)C(=O)c2ccc([N+](=O)[O-])cc2)cc1OC.

What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide?

The InChIKey is IFRKMIMMFCQNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O6S/c1-20(2)17-31(29(34)23-7-9-24(10-8-23)32(35)36)19-28(33)30(18-27-21(3)13-15-39-27)14-12-22-6-11-25(37-4)26(16-22)38-5/h6-11,13,15-16,20H,12,14,17-19H2,1-5H3.

What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide?

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide has a molecular weight of 553.68 g/mol, XLogP of 5.35, 13 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-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide is sourced from PubChem (CID 3301127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).