methyl 3-(4-benzamidobutanoylamino)benzoate

C19H20N2O4 — CID 39769177

IUPACmethyl 3-(4-benzamidobutanoylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCCNC(=O)c2ccccc2)c1
InChIInChI=1S/C19H20N2O4/c1-25-19(24)15-9-5-10-16(13-15)21-17(22)11-6-12-20-18(23)14-7-3-2-4-8-14/h2-5,7-10,13H,6,11-12H2,1H3,(H,20,23)(H,21,22)
InChIKeyXPGXLPDFDZOVQG-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.62
Rot. Bonds7

About methyl 3-(4-benzamidobutanoylamino)benzoate

methyl 3-(4-benzamidobutanoylamino)benzoate (PubChem CID 39769177) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is methyl 3-(4-benzamidobutanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(4-benzamidobutanoylamino)benzoate
PubChem CID39769177
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Namemethyl 3-(4-benzamidobutanoylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCCNC(=O)c2ccccc2)c1
InChIInChI=1S/C19H20N2O4/c1-25-19(24)15-9-5-10-16(13-15)21-17(22)11-6-12-20-18(23)14-7-3-2-4-8-14/h2-5,7-10,13H,6,11-12H2,1H3,(H,20,23)(H,21,22)
InChIKeyXPGXLPDFDZOVQG-UHFFFAOYSA-N
XLogP2.62
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
methyl 3-(decanoylamino)benzoate
CID 142485980
methyl 3-[[3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate
CID 108951245
N-butyl-3-(heptanoylamino)benzamide
CID 54789148
3-(hexanoylamino)-N-(2-methoxyethyl)benzamide
CID 17219031
4-(4-benzamidobutanoylamino)benzamide
CID 29374160
5-[(3-methoxycarbonylphenyl)carbamoylamino]pentanoic acid
CID 58757430
methyl 3-[[3-(2-methoxyethylcarbamoyl)benzoyl]amino]benzoate
CID 109052619
N-[4-[3-(1H-imidazol-2-yl)anilino]-4-oxobutyl]benzamide
CID 56826380
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
N-[4-oxo-4-[4-(trifluoromethoxy)anilino]butyl]benzamide
CID 39753699
methyl 3-[3-(pentylamino)propanoylamino]benzoate
CID 109032285

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-benzamidobutanoylamino)benzoate?
The IUPAC name of methyl 3-(4-benzamidobutanoylamino)benzoate (CID 39769177) is methyl 3-(4-benzamidobutanoylamino)benzoate.
What is the SMILES notation for methyl 3-(4-benzamidobutanoylamino)benzoate?
The canonical SMILES for methyl 3-(4-benzamidobutanoylamino)benzoate is COC(=O)c1cccc(NC(=O)CCCNC(=O)c2ccccc2)c1.
What is the InChIKey of methyl 3-(4-benzamidobutanoylamino)benzoate?
The InChIKey is XPGXLPDFDZOVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-25-19(24)15-9-5-10-16(13-15)21-17(22)11-6-12-20-18(23)14-7-3-2-4-8-14/h2-5,7-10,13H,6,11-12H2,1H3,(H,20,23)(H,21,22).
What are the key properties of methyl 3-(4-benzamidobutanoylamino)benzoate?
methyl 3-(4-benzamidobutanoylamino)benzoate has a molecular weight of 340.38 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-benzamidobutanoylamino)benzoate is sourced from PubChem (CID 39769177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).