4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]benzoic acid

C20H22N2O4 — CID 120512961

IUPAC4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]benzoic acid
SMILESCNC(=O)c1cccc(CCC(=O)NCCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C20H22N2O4/c1-21-19(24)17-4-2-3-15(13-17)7-10-18(23)22-12-11-14-5-8-16(9-6-14)20(25)26/h2-6,8-9,13H,7,10-12H2,1H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyFUVYJDMXLUBRLO-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.04
Rot. Bonds8

About 4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]benzoic acid

4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]benzoic acid (PubChem CID 120512961) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]benzoic acid
PubChem CID120512961
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]benzoic acid
SMILESCNC(=O)c1cccc(CCC(=O)NCCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C20H22N2O4/c1-21-19(24)17-4-2-3-15(13-17)7-10-18(23)22-12-11-14-5-8-16(9-6-14)20(25)26/h2-6,8-9,13H,7,10-12H2,1H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyFUVYJDMXLUBRLO-UHFFFAOYSA-N
XLogP2.04
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]phenoxy]acetic acid
CID 120528991
2-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethylsulfanyl]acetic acid
CID 120526461
3-[2-[3-(2-aminophenyl)propanoylamino]ethyl]-N-methylbenzamide;hydrochloride
CID 120611139
3-[2-[(2-amino-2-phenylpropanoyl)amino]ethyl]-N-methylbenzamide
CID 120593008
4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716
3-[2-[(2-amino-2-phenylpropanoyl)amino]ethyl]-N-methylbenzamide;hydrochloride
CID 120593007
3-[2-[[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633471
3-[3-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]phenyl]propanoic acid
CID 120538125
3-[2-[(2-methoxyacetyl)amino]ethyl]benzoic acid
CID 63795093
4-[2-[3-(2-methylphenyl)propanoylamino]ethyl]benzoic acid
CID 119168685
3-(2-benzamidoethyl)benzoic acid;ethane
CID 91475554
4-[2-[(3-iodobenzoyl)amino]ethyl]benzoic acid
CID 43233757

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]benzoic acid (CID 120512961) is 4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]benzoic acid is CNC(=O)c1cccc(CCC(=O)NCCc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]benzoic acid?
The InChIKey is FUVYJDMXLUBRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-21-19(24)17-4-2-3-15(13-17)7-10-18(23)22-12-11-14-5-8-16(9-6-14)20(25)26/h2-6,8-9,13H,7,10-12H2,1H3,(H,21,24)(H,22,23)(H,25,26).
What are the key properties of 4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]benzoic acid?
4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]benzoic acid has a molecular weight of 354.41 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]benzoic acid is sourced from PubChem (CID 120512961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).