2-[[4-(diethylamino)phenyl]carbamoyl]benzoic acid

C18H20N2O3 — CID 730395

IUPAC2-[[4-(diethylamino)phenyl]carbamoyl]benzoic acid
SMILESCCN(CC)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C18H20N2O3/c1-3-20(4-2)14-11-9-13(10-12-14)19-17(21)15-7-5-6-8-16(15)18(22)23/h5-12H,3-4H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyGCAMMJGLUFZMCZ-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.48
Rot. Bonds6

About 2-[[4-(diethylamino)phenyl]carbamoyl]benzoic acid

2-[[4-(diethylamino)phenyl]carbamoyl]benzoic acid (PubChem CID 730395) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-[[4-(diethylamino)phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(diethylamino)phenyl]carbamoyl]benzoic acid
PubChem CID730395
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name2-[[4-(diethylamino)phenyl]carbamoyl]benzoic acid
SMILESCCN(CC)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C18H20N2O3/c1-3-20(4-2)14-11-9-13(10-12-14)19-17(21)15-7-5-6-8-16(15)18(22)23/h5-12H,3-4H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyGCAMMJGLUFZMCZ-UHFFFAOYSA-N
XLogP3.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(dimethylamino)phenyl]carbamoyl]benzoic acid
CID 4544849
N-[4-(diethylamino)phenyl]-2-fluorobenzamide
CID 842943
2-[4-(diethylamino)anilino]benzoic acid
CID 63539200
N-[4-(diethylamino)phenyl]-2-iodo-3-methylbenzamide
CID 55685027
2-(4-chlorobenzoyl)-N-[4-(diethylamino)phenyl]benzamide
CID 11841270
2-[4-(diethylamino)-2-hydroxybenzoyl]-N-phenylbenzamide
CID 10452870
2-(cyanomethyl)-N-[4-(diethylamino)phenyl]benzamide
CID 94806407
3-amino-N-[4-(diethylamino)phenyl]-2-methylbenzamide
CID 28723308
2-[(4-carboxyphenyl)carbamoyl]benzoic acid
CID 746560
N-[4-(diethylamino)phenyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 2558813
2-[[4-(propylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 17218704
N-[4-(diethylamino)phenyl]-2-hexoxybenzamide
CID 4941952

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylamino)phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-(diethylamino)phenyl]carbamoyl]benzoic acid (CID 730395) is 2-[[4-(diethylamino)phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-(diethylamino)phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-(diethylamino)phenyl]carbamoyl]benzoic acid is CCN(CC)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-(diethylamino)phenyl]carbamoyl]benzoic acid?
The InChIKey is GCAMMJGLUFZMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-3-20(4-2)14-11-9-13(10-12-14)19-17(21)15-7-5-6-8-16(15)18(22)23/h5-12H,3-4H2,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 2-[[4-(diethylamino)phenyl]carbamoyl]benzoic acid?
2-[[4-(diethylamino)phenyl]carbamoyl]benzoic acid has a molecular weight of 312.37 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylamino)phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 730395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).