ethyl 4-[[3-(3-methylbutylcarbamoyl)benzoyl]amino]benzoate

C22H26N2O4 — CID 109056240

IUPACethyl 4-[[3-(3-methylbutylcarbamoyl)benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cccc(C(=O)NCCC(C)C)c2)cc1
InChIInChI=1S/C22H26N2O4/c1-4-28-22(27)16-8-10-19(11-9-16)24-21(26)18-7-5-6-17(14-18)20(25)23-13-12-15(2)3/h5-11,14-15H,4,12-13H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyAJWFDYBSNMTODM-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.89
Rot. Bonds8

About ethyl 4-[[3-(3-methylbutylcarbamoyl)benzoyl]amino]benzoate

ethyl 4-[[3-(3-methylbutylcarbamoyl)benzoyl]amino]benzoate (PubChem CID 109056240) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 4-[[3-(3-methylbutylcarbamoyl)benzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(3-methylbutylcarbamoyl)benzoyl]amino]benzoate
PubChem CID109056240
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nameethyl 4-[[3-(3-methylbutylcarbamoyl)benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cccc(C(=O)NCCC(C)C)c2)cc1
InChIInChI=1S/C22H26N2O4/c1-4-28-22(27)16-8-10-19(11-9-16)24-21(26)18-7-5-6-17(14-18)20(25)23-13-12-15(2)3/h5-11,14-15H,4,12-13H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyAJWFDYBSNMTODM-UHFFFAOYSA-N
XLogP3.89
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[3-(2-methoxyethylcarbamoyl)benzoyl]amino]benzoate
CID 109052641
ethyl 4-[[3-[2-(dimethylamino)ethylcarbamoyl]benzoyl]amino]benzoate
CID 109053255
ethyl 4-[[4-(3-methylbutylcarbamoyl)pyridine-2-carbonyl]amino]benzoate
CID 109089625
3-N-(4-bromophenyl)-1-N-(3-methylbutyl)benzene-1,3-dicarboxamide
CID 109056207
3-N-(3,5-dimethylphenyl)-1-N-(3-methylbutyl)benzene-1,3-dicarboxamide
CID 109056183
ethyl 3-(3-methylbutylcarbamoylamino)benzoate
CID 47221049
ethyl 4-[[3-(furan-2-ylmethylcarbamoyl)benzoyl]amino]benzoate
CID 109054059
1-N-(3-methylbutyl)-3-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide
CID 109056231
ethyl 4-[[3-(methoxymethyl)benzoyl]amino]benzoate
CID 51200273
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103
3-(3-methylbutoxy)-N-[4-(propylcarbamoyl)phenyl]benzamide
CID 17218835
3-N-(2,6-difluorophenyl)-1-N-(3-methylbutyl)benzene-1,3-dicarboxamide
CID 109056257

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(3-methylbutylcarbamoyl)benzoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-(3-methylbutylcarbamoyl)benzoyl]amino]benzoate (CID 109056240) is ethyl 4-[[3-(3-methylbutylcarbamoyl)benzoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(3-methylbutylcarbamoyl)benzoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-(3-methylbutylcarbamoyl)benzoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cccc(C(=O)NCCC(C)C)c2)cc1.
What is the InChIKey of ethyl 4-[[3-(3-methylbutylcarbamoyl)benzoyl]amino]benzoate?
The InChIKey is AJWFDYBSNMTODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-28-22(27)16-8-10-19(11-9-16)24-21(26)18-7-5-6-17(14-18)20(25)23-13-12-15(2)3/h5-11,14-15H,4,12-13H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of ethyl 4-[[3-(3-methylbutylcarbamoyl)benzoyl]amino]benzoate?
ethyl 4-[[3-(3-methylbutylcarbamoyl)benzoyl]amino]benzoate has a molecular weight of 382.46 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(3-methylbutylcarbamoyl)benzoyl]amino]benzoate is sourced from PubChem (CID 109056240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).