methyl 2-[[3-(3-phenylpropanoylamino)benzoyl]amino]benzoate

C24H22N2O4 — CID 17172094

IUPACmethyl 2-[[3-(3-phenylpropanoylamino)benzoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cccc(NC(=O)CCc2ccccc2)c1
InChIInChI=1S/C24H22N2O4/c1-30-24(29)20-12-5-6-13-21(20)26-23(28)18-10-7-11-19(16-18)25-22(27)15-14-17-8-3-2-4-9-17/h2-13,16H,14-15H2,1H3,(H,25,27)(H,26,28)
InChIKeyYOEQLWSYBPNHQS-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.30
Rot. Bonds7

About methyl 2-[[3-(3-phenylpropanoylamino)benzoyl]amino]benzoate

methyl 2-[[3-(3-phenylpropanoylamino)benzoyl]amino]benzoate (PubChem CID 17172094) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is methyl 2-[[3-(3-phenylpropanoylamino)benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(3-phenylpropanoylamino)benzoyl]amino]benzoate
PubChem CID17172094
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Namemethyl 2-[[3-(3-phenylpropanoylamino)benzoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cccc(NC(=O)CCc2ccccc2)c1
InChIInChI=1S/C24H22N2O4/c1-30-24(29)20-12-5-6-13-21(20)26-23(28)18-10-7-11-19(16-18)25-22(27)15-14-17-8-3-2-4-9-17/h2-13,16H,14-15H2,1H3,(H,25,27)(H,26,28)
InChIKeyYOEQLWSYBPNHQS-UHFFFAOYSA-N
XLogP4.30
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-3-(3-phenylpropanoylamino)benzamide
CID 17230644
methyl 2-[[3-[[2-(2-chlorophenoxy)acetyl]amino]benzoyl]amino]benzoate
CID 2972854
N-[3-(3-phenylpropanoylamino)phenyl]-3-propan-2-yloxybenzamide
CID 17222980
2-[[3-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]benzoic acid
CID 1321809
methyl 2-[(3-iodobenzoyl)amino]benzoate
CID 1019242
[3-[[3-(3-phenylpropanoylamino)phenyl]carbamoyl]phenyl] acetate
CID 108927865
methyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049254
dimethyl 2-[[3-(propanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate
CID 17309543
methyl 2-[3-(4-fluorophenyl)propanoylamino]benzoate
CID 32989548
[2-(3-methoxyanilino)-2-oxoethyl] 2-benzamidobenzoate
CID 3641947
3-[3-(4-methoxyphenyl)propanoylamino]-N-methylbenzamide
CID 17439563
2-benzamido-N-[3-[(2-methoxyacetyl)amino]phenyl]benzamide
CID 46579689

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(3-phenylpropanoylamino)benzoyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-(3-phenylpropanoylamino)benzoyl]amino]benzoate (CID 17172094) is methyl 2-[[3-(3-phenylpropanoylamino)benzoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-(3-phenylpropanoylamino)benzoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-(3-phenylpropanoylamino)benzoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cccc(NC(=O)CCc2ccccc2)c1.
What is the InChIKey of methyl 2-[[3-(3-phenylpropanoylamino)benzoyl]amino]benzoate?
The InChIKey is YOEQLWSYBPNHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-30-24(29)20-12-5-6-13-21(20)26-23(28)18-10-7-11-19(16-18)25-22(27)15-14-17-8-3-2-4-9-17/h2-13,16H,14-15H2,1H3,(H,25,27)(H,26,28).
What are the key properties of methyl 2-[[3-(3-phenylpropanoylamino)benzoyl]amino]benzoate?
methyl 2-[[3-(3-phenylpropanoylamino)benzoyl]amino]benzoate has a molecular weight of 402.45 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(3-phenylpropanoylamino)benzoyl]amino]benzoate is sourced from PubChem (CID 17172094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).