[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate

C20H23N3O6 — CID 30028812

IUPAC[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
SMILESCCOc1ccc(NC(=O)COC(=O)c2ccc(NC(N)=O)cc2)cc1OCC
InChIInChI=1S/C20H23N3O6/c1-3-27-16-10-9-15(11-17(16)28-4-2)22-18(24)12-29-19(25)13-5-7-14(8-6-13)23-20(21)26/h5-11H,3-4,12H2,1-2H3,(H,22,24)(H3,21,23,26)
InChIKeyZPZUIVSDTIHIEQ-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.77
Rot. Bonds9

About [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate

[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate (PubChem CID 30028812) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate.

Molecular Properties

Compound Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
PubChem CID30028812
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
SMILESCCOc1ccc(NC(=O)COC(=O)c2ccc(NC(N)=O)cc2)cc1OCC
InChIInChI=1S/C20H23N3O6/c1-3-27-16-10-9-15(11-17(16)28-4-2)22-18(24)12-29-19(25)13-5-7-14(8-6-13)23-20(21)26/h5-11H,3-4,12H2,1-2H3,(H,22,24)(H3,21,23,26)
InChIKeyZPZUIVSDTIHIEQ-UHFFFAOYSA-N
XLogP2.77
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-diethoxyanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7698271
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561915
[2-(4-ethoxyanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558714
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386855
[2-(3,4-diethoxyanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715006
[2-(3-acetylanilino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561869
methyl 4-[2-(3,4-diethoxyanilino)-2-oxoethoxy]benzoate
CID 7667527
[2-(4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501342
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796100
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 4-ethoxy-3-methoxybenzoate
CID 7416061
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-ethylbenzoate
CID 2607173
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 30031761

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate?
The IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate (CID 30028812) is [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate.
What is the SMILES notation for [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate?
The canonical SMILES for [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate is CCOc1ccc(NC(=O)COC(=O)c2ccc(NC(N)=O)cc2)cc1OCC.
What is the InChIKey of [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate?
The InChIKey is ZPZUIVSDTIHIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6/c1-3-27-16-10-9-15(11-17(16)28-4-2)22-18(24)12-29-19(25)13-5-7-14(8-6-13)23-20(21)26/h5-11H,3-4,12H2,1-2H3,(H,22,24)(H3,21,23,26).
What are the key properties of [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate?
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate has a molecular weight of 401.42 g/mol, XLogP of 2.77, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate is sourced from PubChem (CID 30028812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).