methyl 4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]benzoate

C20H23N3O4 — CID 54833405

IUPACmethyl 4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CNc2cccc(C(=O)NC(C)C)c2)cc1
InChIInChI=1S/C20H23N3O4/c1-13(2)22-19(25)15-5-4-6-17(11-15)21-12-18(24)23-16-9-7-14(8-10-16)20(26)27-3/h4-11,13,21H,12H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyQFAGZKURJVAEOC-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.66
Rot. Bonds7

About methyl 4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]benzoate

methyl 4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]benzoate (PubChem CID 54833405) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is methyl 4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]benzoate
PubChem CID54833405
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Namemethyl 4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CNc2cccc(C(=O)NC(C)C)c2)cc1
InChIInChI=1S/C20H23N3O4/c1-13(2)22-19(25)15-5-4-6-17(11-15)21-12-18(24)23-16-9-7-14(8-10-16)20(26)27-3/h4-11,13,21H,12H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyQFAGZKURJVAEOC-UHFFFAOYSA-N
XLogP2.66
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-oxo-2-[4-(propan-2-ylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54842589
3-methyl-N-[4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide
CID 54833495
methyl 3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 108992868
3-[[2-oxo-2-[3-(propanoylamino)anilino]ethyl]amino]-N-propan-2-ylbenzamide
CID 54833731
methyl 4-[[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
CID 33159218
4-[[2-[3-(propanoylamino)anilino]acetyl]amino]-N-propan-2-ylbenzamide
CID 54832994
methyl 4-[[2-(3-bromoanilino)acetyl]amino]benzoate
CID 603629
methyl 3-[[2-(4-carbamoylanilino)-2-oxoethyl]amino]benzoate
CID 36587024
methyl 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate
CID 26506872
3-[[2-[3-(butanoylamino)anilino]acetyl]amino]-N-propan-2-ylbenzamide
CID 54830817
4-[[2-[3-(piperidine-1-carbonyl)anilino]acetyl]amino]-N-propan-2-ylbenzamide
CID 54843470
3-[[2-(3,5-dichloroanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 54813153

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]benzoate (CID 54833405) is methyl 4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CNc2cccc(C(=O)NC(C)C)c2)cc1.
What is the InChIKey of methyl 4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]benzoate?
The InChIKey is QFAGZKURJVAEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-13(2)22-19(25)15-5-4-6-17(11-15)21-12-18(24)23-16-9-7-14(8-10-16)20(26)27-3/h4-11,13,21H,12H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of methyl 4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]benzoate?
methyl 4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]benzoate has a molecular weight of 369.42 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]benzoate is sourced from PubChem (CID 54833405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).