methyl 4-[[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate

C20H23N3O5 — CID 54817106

IUPACmethyl 4-[[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
SMILESCOCCNC(=O)c1cccc(NC(=O)CNc2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C20H23N3O5/c1-27-11-10-21-19(25)15-4-3-5-17(12-15)23-18(24)13-22-16-8-6-14(7-9-16)20(26)28-2/h3-9,12,22H,10-11,13H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyJXKYTAWVPCNEHA-UHFFFAOYSA-N
MW385.42 g/mol
LogP1.90
Rot. Bonds9

About methyl 4-[[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate

methyl 4-[[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate (PubChem CID 54817106) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is methyl 4-[[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
PubChem CID54817106
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Namemethyl 4-[[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
SMILESCOCCNC(=O)c1cccc(NC(=O)CNc2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C20H23N3O5/c1-27-11-10-21-19(25)15-4-3-5-17(12-15)23-18(24)13-22-16-8-6-14(7-9-16)20(26)28-2/h3-9,12,22H,10-11,13H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyJXKYTAWVPCNEHA-UHFFFAOYSA-N
XLogP1.90
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate with MolForge

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Related Compounds

N-(2-methoxyethyl)-3-[[2-[4-(methylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54846451
3-[[2-[4-(diethylcarbamoyl)anilino]acetyl]amino]-N-(2-methoxyethyl)benzamide
CID 54833883
methyl 4-[[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
CID 33159218
N,N-diethyl-3-[[2-[4-(2-methoxyethylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54836242
methyl 4-[[2-[3-(benzylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
CID 54817135
N-(2-methoxyethyl)-3-[[2-[4-(pyrrolidine-1-carbonyl)anilino]acetyl]amino]benzamide
CID 54834227
methyl 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate
CID 26506872
3-[[2-(4-chloroanilino)-2-oxoethyl]amino]-N-(2-methoxyethyl)benzamide
CID 54836164
N-tert-butyl-3-[[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 54844392
3-[[2-[4-[acetyl(methyl)amino]anilino]acetyl]amino]-N-(2-methoxyethyl)benzamide
CID 54811092
3-[[2-[4-(cyclohexylcarbamoyl)anilino]acetyl]amino]-N-(2-methoxyethyl)benzamide
CID 54844067
4-[[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]amino]-N-(2-methoxyethyl)benzamide
CID 54835985

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate (CID 54817106) is methyl 4-[[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate is COCCNC(=O)c1cccc(NC(=O)CNc2ccc(C(=O)OC)cc2)c1.
What is the InChIKey of methyl 4-[[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate?
The InChIKey is JXKYTAWVPCNEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-27-11-10-21-19(25)15-4-3-5-17(12-15)23-18(24)13-22-16-8-6-14(7-9-16)20(26)28-2/h3-9,12,22H,10-11,13H2,1-2H3,(H,21,25)(H,23,24).
What are the key properties of methyl 4-[[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate?
methyl 4-[[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate has a molecular weight of 385.42 g/mol, XLogP of 1.90, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 54817106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).