methyl 3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]benzoate

C20H22N2O4 — CID 17194141

IUPACmethyl 3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2ccc(NC(=O)CC(C)C)cc2)c1
InChIInChI=1S/C20H22N2O4/c1-13(2)11-18(23)21-16-7-9-17(10-8-16)22-19(24)14-5-4-6-15(12-14)20(25)26-3/h4-10,12-13H,11H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyUSGMJMVVHCNGFM-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.71
Rot. Bonds6

About methyl 3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]benzoate

methyl 3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]benzoate (PubChem CID 17194141) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]benzoate
PubChem CID17194141
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namemethyl 3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2ccc(NC(=O)CC(C)C)cc2)c1
InChIInChI=1S/C20H22N2O4/c1-13(2)11-18(23)21-16-7-9-17(10-8-16)22-19(24)14-5-4-6-15(12-14)20(25)26-3/h4-10,12-13H,11H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyUSGMJMVVHCNGFM-UHFFFAOYSA-N
XLogP3.71
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[4-(propanoylamino)phenyl]carbamoyl]benzoate
CID 17204969
methyl 3-[[4-(butanoylamino)phenyl]carbamoyl]benzoate
CID 17202591
methyl 3-[(4-acetamidophenyl)carbamoyl]benzoate
CID 17175145
3-[[3-(3-methylbutanoylamino)phenyl]carbamoyl]benzoic acid
CID 2232856
dimethyl 5-(3-methylbutanoylamino)benzene-1,3-dicarboxylate
CID 694694
3-(2,2-dimethylpropanoylamino)-N-[4-(3-methylbutanoylamino)phenyl]benzamide
CID 33037592
3-[[3-(3-methylbutanoylamino)benzoyl]amino]benzamide
CID 9325774
3-butoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide
CID 17194072
methyl 3-[(4-carbamoylphenyl)carbamoyl]benzoate
CID 17175176
N-[4-(3-methylbutanoylamino)phenyl]-3-(methylsulfinylmethyl)benzamide
CID 134001886
N-[4-(3-methylbutanoylamino)phenyl]naphthalene-2-carboxamide
CID 33026876
N-(4-methoxyphenyl)-4-(3-methylbutanoylamino)benzamide
CID 2994922

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]benzoate (CID 17194141) is methyl 3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)Nc2ccc(NC(=O)CC(C)C)cc2)c1.
What is the InChIKey of methyl 3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]benzoate?
The InChIKey is USGMJMVVHCNGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13(2)11-18(23)21-16-7-9-17(10-8-16)22-19(24)14-5-4-6-15(12-14)20(25)26-3/h4-10,12-13H,11H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of methyl 3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]benzoate?
methyl 3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]benzoate has a molecular weight of 354.41 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]benzoate is sourced from PubChem (CID 17194141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).