4-[3-[4-(dimethylcarbamoyl)-2-ethoxyanilino]-3-oxopropyl]benzoic acid

C21H24N2O5 — CID 120551346

IUPAC4-[3-[4-(dimethylcarbamoyl)-2-ethoxyanilino]-3-oxopropyl]benzoic acid
SMILESCCOc1cc(C(=O)N(C)C)ccc1NC(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H24N2O5/c1-4-28-18-13-16(20(25)23(2)3)10-11-17(18)22-19(24)12-7-14-5-8-15(9-6-14)21(26)27/h5-6,8-11,13H,4,7,12H2,1-3H3,(H,22,24)(H,26,27)
InChIKeyUEGIIWBCDFBYDN-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.06
Rot. Bonds8

About 4-[3-[4-(dimethylcarbamoyl)-2-ethoxyanilino]-3-oxopropyl]benzoic acid

4-[3-[4-(dimethylcarbamoyl)-2-ethoxyanilino]-3-oxopropyl]benzoic acid (PubChem CID 120551346) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 4-[3-[4-(dimethylcarbamoyl)-2-ethoxyanilino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-(dimethylcarbamoyl)-2-ethoxyanilino]-3-oxopropyl]benzoic acid
PubChem CID120551346
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name4-[3-[4-(dimethylcarbamoyl)-2-ethoxyanilino]-3-oxopropyl]benzoic acid
SMILESCCOc1cc(C(=O)N(C)C)ccc1NC(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H24N2O5/c1-4-28-18-13-16(20(25)23(2)3)10-11-17(18)22-19(24)12-7-14-5-8-15(9-6-14)21(26)27/h5-6,8-11,13H,4,7,12H2,1-3H3,(H,22,24)(H,26,27)
InChIKeyUEGIIWBCDFBYDN-UHFFFAOYSA-N
XLogP3.06
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(2-ethoxy-4-methylanilino)-3-oxopropyl]benzoic acid
CID 119181144
N-(2-ethoxyphenyl)-3-phenylpropanamide
CID 849126
N-[4-[3-(4-tert-butylphenyl)propanoylamino]-2,5-diethoxyphenyl]benzamide
CID 19221311
4-[3-(5-ethyl-2-methylanilino)-3-oxopropyl]-N,N-dimethylbenzamide
CID 110618310
5-[5-(dimethylcarbamoyl)-2-ethoxyanilino]-3,3-dimethyl-5-oxopentanoic acid
CID 119148530
3-[[4-(dimethylcarbamoyl)-2-ethoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122086227
4-[3-(2-methyl-4-propoxyanilino)-3-oxopropyl]benzoic acid
CID 119181908
N,N-dimethyl-4-[3-oxo-3-(2,3,4-trifluoroanilino)propyl]benzamide
CID 110300090
3,4-diethoxy-N,N-dimethylbenzamide
CID 3370911
4-bromo-N-[2,5-diethoxy-4-(3-phenylpropanoylamino)phenyl]benzamide
CID 23800683
4-[4-(butanoylamino)-3-ethoxyphenyl]butanoic acid
CID 82260151
4-[3-[2-(3-methoxypropoxy)anilino]-3-oxopropyl]benzoic acid
CID 119182274

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(dimethylcarbamoyl)-2-ethoxyanilino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[4-(dimethylcarbamoyl)-2-ethoxyanilino]-3-oxopropyl]benzoic acid (CID 120551346) is 4-[3-[4-(dimethylcarbamoyl)-2-ethoxyanilino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-(dimethylcarbamoyl)-2-ethoxyanilino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[4-(dimethylcarbamoyl)-2-ethoxyanilino]-3-oxopropyl]benzoic acid is CCOc1cc(C(=O)N(C)C)ccc1NC(=O)CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-[4-(dimethylcarbamoyl)-2-ethoxyanilino]-3-oxopropyl]benzoic acid?
The InChIKey is UEGIIWBCDFBYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-4-28-18-13-16(20(25)23(2)3)10-11-17(18)22-19(24)12-7-14-5-8-15(9-6-14)21(26)27/h5-6,8-11,13H,4,7,12H2,1-3H3,(H,22,24)(H,26,27).
What are the key properties of 4-[3-[4-(dimethylcarbamoyl)-2-ethoxyanilino]-3-oxopropyl]benzoic acid?
4-[3-[4-(dimethylcarbamoyl)-2-ethoxyanilino]-3-oxopropyl]benzoic acid has a molecular weight of 384.43 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(dimethylcarbamoyl)-2-ethoxyanilino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 120551346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).