[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate

C25H32N2O7 — CID 3420542

IUPAC[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
SMILESCOc1ccccc1NC(=O)COc1ccc(C(=O)OCC(=O)N(C(C)C)C(C)C)cc1OC
InChIInChI=1S/C25H32N2O7/c1-16(2)27(17(3)4)24(29)15-34-25(30)18-11-12-21(22(13-18)32-6)33-14-23(28)26-19-9-7-8-10-20(19)31-5/h7-13,16-17H,14-15H2,1-6H3,(H,26,28)
InChIKeyLXSYZZFQRBBJQK-UHFFFAOYSA-N
MW472.54 g/mol
LogP3.52
Rot. Bonds11

About [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate

[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate (PubChem CID 3420542) has the molecular formula C25H32N2O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Name[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
PubChem CID3420542
Molecular FormulaC25H32N2O7
Molecular Weight472.54 g/mol
Exact Mass472.22
IUPAC Name[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
SMILESCOc1ccccc1NC(=O)COc1ccc(C(=O)OCC(=O)N(C(C)C)C(C)C)cc1OC
InChIInChI=1S/C25H32N2O7/c1-16(2)27(17(3)4)24(29)15-34-25(30)18-11-12-21(22(13-18)32-6)33-14-23(28)26-19-9-7-8-10-20(19)31-5/h7-13,16-17H,14-15H2,1-6H3,(H,26,28)
InChIKeyLXSYZZFQRBBJQK-UHFFFAOYSA-N
XLogP3.52
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate?
The IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate (CID 3420542) is [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate is COc1ccccc1NC(=O)COc1ccc(C(=O)OCC(=O)N(C(C)C)C(C)C)cc1OC.
What is the InChIKey of [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate?
The InChIKey is LXSYZZFQRBBJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O7/c1-16(2)27(17(3)4)24(29)15-34-25(30)18-11-12-21(22(13-18)32-6)33-14-23(28)26-19-9-7-8-10-20(19)31-5/h7-13,16-17H,14-15H2,1-6H3,(H,26,28).
What are the key properties of [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate?
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate has a molecular weight of 472.54 g/mol, XLogP of 3.52, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 3420542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).