4-[[4-(diethylcarbamoyl)anilino]methyl]benzoic acid

C19H22N2O3 — CID 122033517

IUPAC4-[[4-(diethylcarbamoyl)anilino]methyl]benzoic acid
SMILESCCN(CC)C(=O)c1ccc(NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H22N2O3/c1-3-21(4-2)18(22)15-9-11-17(12-10-15)20-13-14-5-7-16(8-6-14)19(23)24/h5-12,20H,3-4,13H2,1-2H3,(H,23,24)
InChIKeyWCJWXOZAISZBBA-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.48
Rot. Bonds7

About 4-[[4-(diethylcarbamoyl)anilino]methyl]benzoic acid

4-[[4-(diethylcarbamoyl)anilino]methyl]benzoic acid (PubChem CID 122033517) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-[[4-(diethylcarbamoyl)anilino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(diethylcarbamoyl)anilino]methyl]benzoic acid
PubChem CID122033517
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name4-[[4-(diethylcarbamoyl)anilino]methyl]benzoic acid
SMILESCCN(CC)C(=O)c1ccc(NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H22N2O3/c1-3-21(4-2)18(22)15-9-11-17(12-10-15)20-13-14-5-7-16(8-6-14)19(23)24/h5-12,20H,3-4,13H2,1-2H3,(H,23,24)
InChIKeyWCJWXOZAISZBBA-UHFFFAOYSA-N
XLogP3.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-acetamidophenyl)methylamino]benzoic acid
CID 43139218
N,N-diethyl-4-[(3-hydroxyphenyl)methylamino]benzamide
CID 99843072
4-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide
CID 63678628
N,N-diethyl-4-(2-phenylethylamino)benzamide
CID 174426094
N,N-diethyl-4-(2-methylpropylamino)benzamide
CID 102002843
4-[ethyl(2-methylpropyl)carbamoyl]benzoic acid
CID 43452953
4-[[4-(cyanomethyl)anilino]methyl]benzoic acid
CID 62301512
4-[ethyl(propyl)carbamoyl]benzoic acid
CID 43452972
4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)anilino]methyl]benzoic acid
CID 122032650
4-[[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]benzoic acid
CID 66525531
4-(acetamidomethyl)-N-[[4-(diethylcarbamoyl)phenyl]methyl]benzamide
CID 39020952
N-[[4-(diethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 86984501

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(diethylcarbamoyl)anilino]methyl]benzoic acid?
The IUPAC name of 4-[[4-(diethylcarbamoyl)anilino]methyl]benzoic acid (CID 122033517) is 4-[[4-(diethylcarbamoyl)anilino]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(diethylcarbamoyl)anilino]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(diethylcarbamoyl)anilino]methyl]benzoic acid is CCN(CC)C(=O)c1ccc(NCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[4-(diethylcarbamoyl)anilino]methyl]benzoic acid?
The InChIKey is WCJWXOZAISZBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-3-21(4-2)18(22)15-9-11-17(12-10-15)20-13-14-5-7-16(8-6-14)19(23)24/h5-12,20H,3-4,13H2,1-2H3,(H,23,24).
What are the key properties of 4-[[4-(diethylcarbamoyl)anilino]methyl]benzoic acid?
4-[[4-(diethylcarbamoyl)anilino]methyl]benzoic acid has a molecular weight of 326.40 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(diethylcarbamoyl)anilino]methyl]benzoic acid is sourced from PubChem (CID 122033517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).