N-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide;hydrochloride

C30H38ClN3O7 — CID 139720709

About N-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide;hydrochloride

N-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide;hydrochloride (PubChem CID 139720709) has the molecular formula C30H38ClN3O7 and a molecular weight of 588.10 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide;hydrochloride
• PubChem CID: 139720709
• Molecular Formula: C30H38ClN3O7
• Molecular Weight: 588.10 g/mol
• Exact Mass: 587.24
• IUPAC Name: N-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide;hydrochloride
• SMILES: COc1ccc(CCN(C)CCCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)c2ccc(OC)c(OC)c2)cc1OC.Cl
• InChI: InChI=1S/C30H37N3O7.ClH/c1-31(18-15-23-9-13-26(37-2)28(19-23)39-4)16-6-17-32(25-12-14-27(38-3)29(21-25)40-5)30(34)20-22-7-10-24(11-8-22)33(35)36;/h7-14,19,21H,6,15-18,20H2,1-5H3;1H
• InChIKey: XEYHMMGBDWTVKR-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 103.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.10
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide;hydrochloride?

The IUPAC name of N-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide;hydrochloride (CID 139720709) is N-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide;hydrochloride.

What is the SMILES notation for N-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide;hydrochloride?

The canonical SMILES for N-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide;hydrochloride is COc1ccc(CCN(C)CCCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)c2ccc(OC)c(OC)c2)cc1OC.Cl.

What is the InChIKey of N-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide;hydrochloride?

The InChIKey is XEYHMMGBDWTVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O7.ClH/c1-31(18-15-23-9-13-26(37-2)28(19-23)39-4)16-6-17-32(25-12-14-27(38-3)29(21-25)40-5)30(34)20-22-7-10-24(11-8-22)33(35)36;/h7-14,19,21H,6,15-18,20H2,1-5H3;1H.

What are the key properties of N-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide;hydrochloride?

N-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide;hydrochloride has a molecular weight of 588.10 g/mol, XLogP of 5.19, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide;hydrochloride is sourced from PubChem (CID 139720709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).