4-(diethylcarbamoyl)benzoic acid

C12H15NO3 — CID 12553499

IUPAC4-(diethylcarbamoyl)benzoic acid
SMILESCCN(CC)C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H15NO3/c1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16/h5-8H,3-4H2,1-2H3,(H,15,16)
InChIKeyDGZGEKOOJZWDQO-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.87
Rot. Bonds4

About 4-(diethylcarbamoyl)benzoic acid

4-(diethylcarbamoyl)benzoic acid (PubChem CID 12553499) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-(diethylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4-(diethylcarbamoyl)benzoic acid
PubChem CID12553499
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name4-(diethylcarbamoyl)benzoic acid
SMILESCCN(CC)C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H15NO3/c1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16/h5-8H,3-4H2,1-2H3,(H,15,16)
InChIKeyDGZGEKOOJZWDQO-UHFFFAOYSA-N
XLogP1.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(diethylcarbamoyl)benzoic acid?
The IUPAC name of 4-(diethylcarbamoyl)benzoic acid (CID 12553499) is 4-(diethylcarbamoyl)benzoic acid.
What is the SMILES notation for 4-(diethylcarbamoyl)benzoic acid?
The canonical SMILES for 4-(diethylcarbamoyl)benzoic acid is CCN(CC)C(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(diethylcarbamoyl)benzoic acid?
The InChIKey is DGZGEKOOJZWDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16/h5-8H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 4-(diethylcarbamoyl)benzoic acid?
4-(diethylcarbamoyl)benzoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylcarbamoyl)benzoic acid is sourced from PubChem (CID 12553499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).