4-[2-[(2-methoxycarbonylphenyl)carbamoylamino]ethyl]benzoic acid

C18H18N2O5 — CID 170554504

IUPAC4-[2-[(2-methoxycarbonylphenyl)carbamoylamino]ethyl]benzoic acid
SMILESCOC(=O)c1ccccc1NC(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H18N2O5/c1-25-17(23)14-4-2-3-5-15(14)20-18(24)19-11-10-12-6-8-13(9-7-12)16(21)22/h2-9H,10-11H2,1H3,(H,21,22)(H2,19,20,24)
InChIKeyVAIVEKUAXSIVLY-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.54
Rot. Bonds6

About 4-[2-[(2-methoxycarbonylphenyl)carbamoylamino]ethyl]benzoic acid

4-[2-[(2-methoxycarbonylphenyl)carbamoylamino]ethyl]benzoic acid (PubChem CID 170554504) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 4-[2-[(2-methoxycarbonylphenyl)carbamoylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2-methoxycarbonylphenyl)carbamoylamino]ethyl]benzoic acid
PubChem CID170554504
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name4-[2-[(2-methoxycarbonylphenyl)carbamoylamino]ethyl]benzoic acid
SMILESCOC(=O)c1ccccc1NC(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H18N2O5/c1-25-17(23)14-4-2-3-5-15(14)20-18(24)19-11-10-12-6-8-13(9-7-12)16(21)22/h2-9H,10-11H2,1H3,(H,21,22)(H2,19,20,24)
InChIKeyVAIVEKUAXSIVLY-UHFFFAOYSA-N
XLogP2.54
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2-phenylethylcarbamoylamino)benzoate
CID 3813760
methyl 2-[2-(4-methylphenyl)ethylcarbamoylamino]benzoate
CID 108891044
methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]benzoate
CID 113217513
4-[(2-methoxycarbonylanilino)methyl]benzoic acid
CID 65348011
methyl 2-[[2-[2-(4-chlorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate
CID 108985817
methyl 4-[[2-(2-phenylethylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17178238
methyl 2-[[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108949851
ethyl 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoate
CID 13352291
ethane;methyl 2-[(4-ethoxycarbonylphenyl)methylcarbamoylamino]benzoate;molecular hydrogen
CID 144718509
4-[2-[(2-methoxy-2-phenylacetyl)amino]ethyl]benzoic acid
CID 119038942
methyl 2-(2-phenylethylcarbamoyl)benzoate
CID 23935800
methyl 2-[[2,2-dimethyl-3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate
CID 108965859

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methoxycarbonylphenyl)carbamoylamino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(2-methoxycarbonylphenyl)carbamoylamino]ethyl]benzoic acid (CID 170554504) is 4-[2-[(2-methoxycarbonylphenyl)carbamoylamino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2-methoxycarbonylphenyl)carbamoylamino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2-methoxycarbonylphenyl)carbamoylamino]ethyl]benzoic acid is COC(=O)c1ccccc1NC(=O)NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(2-methoxycarbonylphenyl)carbamoylamino]ethyl]benzoic acid?
The InChIKey is VAIVEKUAXSIVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-25-17(23)14-4-2-3-5-15(14)20-18(24)19-11-10-12-6-8-13(9-7-12)16(21)22/h2-9H,10-11H2,1H3,(H,21,22)(H2,19,20,24).
What are the key properties of 4-[2-[(2-methoxycarbonylphenyl)carbamoylamino]ethyl]benzoic acid?
4-[2-[(2-methoxycarbonylphenyl)carbamoylamino]ethyl]benzoic acid has a molecular weight of 342.35 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methoxycarbonylphenyl)carbamoylamino]ethyl]benzoic acid is sourced from PubChem (CID 170554504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).