[4-[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methoxyphenyl] benzoate

C₂₄H₃₂N₂O₅ — CID 142700257

About [4-[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methoxyphenyl] benzoate

[4-[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methoxyphenyl] benzoate (PubChem CID 142700257) has the molecular formula C₂₄H₃₂N₂O₅ and a molecular weight of 428.53 g/mol. Its IUPAC name is [4-[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methoxyphenyl] benzoate.

Molecular Properties

• Compound Name: [4-[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methoxyphenyl] benzoate
• PubChem CID: 142700257
• Molecular Formula: C₂₄H₃₂N₂O₅
• Molecular Weight: 428.53 g/mol
• Exact Mass: 428.23
• IUPAC Name: [4-[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methoxyphenyl] benzoate
• SMILES: COc1cc(C(CCN(C)C)NC(=O)OC(C)(C)C)ccc1OC(=O)c1ccccc1
• InChI: InChI=1S/C24H32N2O5/c1-24(2,3)31-23(28)25-19(14-15-26(4)5)18-12-13-20(21(16-18)29-6)30-22(27)17-10-8-7-9-11-17/h7-13,16,19H,14-15H2,1-6H3,(H,25,28)
• InChIKey: VIDKGBWGTXNVBD-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.53
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methoxyphenyl] benzoate?

The IUPAC name of [4-[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methoxyphenyl] benzoate (CID 142700257) is [4-[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methoxyphenyl] benzoate.

What is the SMILES notation for [4-[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methoxyphenyl] benzoate?

The canonical SMILES for [4-[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methoxyphenyl] benzoate is COc1cc(C(CCN(C)C)NC(=O)OC(C)(C)C)ccc1OC(=O)c1ccccc1.

What is the InChIKey of [4-[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methoxyphenyl] benzoate?

The InChIKey is VIDKGBWGTXNVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-24(2,3)31-23(28)25-19(14-15-26(4)5)18-12-13-20(21(16-18)29-6)30-22(27)17-10-8-7-9-11-17/h7-13,16,19H,14-15H2,1-6H3,(H,25,28).

What are the key properties of [4-[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methoxyphenyl] benzoate?

[4-[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methoxyphenyl] benzoate has a molecular weight of 428.53 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methoxyphenyl] benzoate is sourced from PubChem (CID 142700257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142700257 — identifiers, structure, computed properties (public domain)

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