4-[[4-(diethylcarbamoyl)benzoyl]amino]butanoic acid

C16H22N2O4 — CID 119352901

IUPAC4-[[4-(diethylcarbamoyl)benzoyl]amino]butanoic acid
SMILESCCN(CC)C(=O)c1ccc(C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C16H22N2O4/c1-3-18(4-2)16(22)13-9-7-12(8-10-13)15(21)17-11-5-6-14(19)20/h7-10H,3-6,11H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyGCKPSPRRAOTVJT-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.76
Rot. Bonds8

About 4-[[4-(diethylcarbamoyl)benzoyl]amino]butanoic acid

4-[[4-(diethylcarbamoyl)benzoyl]amino]butanoic acid (PubChem CID 119352901) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 4-[[4-(diethylcarbamoyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(diethylcarbamoyl)benzoyl]amino]butanoic acid
PubChem CID119352901
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name4-[[4-(diethylcarbamoyl)benzoyl]amino]butanoic acid
SMILESCCN(CC)C(=O)c1ccc(C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C16H22N2O4/c1-3-18(4-2)16(22)13-9-7-12(8-10-13)15(21)17-11-5-6-14(19)20/h7-10H,3-6,11H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyGCKPSPRRAOTVJT-UHFFFAOYSA-N
XLogP1.76
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-carboxypropylcarbamoyl)benzoic acid
CID 119112063
3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid
CID 120685979
4-[[4-(dimethylamino)benzoyl]amino]butanoic acid
CID 10658325
7-[[4-(dimethylcarbamoyl)benzoyl]amino]heptanoic acid
CID 119350798
4-[(4-hexanoylbenzoyl)amino]butanoic acid
CID 174552698
5-[(4-ethylbenzoyl)amino]pentanoic acid
CID 62034291
5-[(4-acetylbenzoyl)amino]pentanoic acid
CID 119234275
7-[(4-methylbenzoyl)amino]heptanoic acid
CID 24695278
4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid
CID 43239271
4-[[4-[(2-ethylbutanoylamino)methyl]benzoyl]amino]butanoic acid
CID 82033642
4-(diethylcarbamoylamino)butanoic acid
CID 28511499
7-[(4-hydroxybenzoyl)amino]heptanoic acid
CID 24691793

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(diethylcarbamoyl)benzoyl]amino]butanoic acid?
The IUPAC name of 4-[[4-(diethylcarbamoyl)benzoyl]amino]butanoic acid (CID 119352901) is 4-[[4-(diethylcarbamoyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(diethylcarbamoyl)benzoyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(diethylcarbamoyl)benzoyl]amino]butanoic acid is CCN(CC)C(=O)c1ccc(C(=O)NCCCC(=O)O)cc1.
What is the InChIKey of 4-[[4-(diethylcarbamoyl)benzoyl]amino]butanoic acid?
The InChIKey is GCKPSPRRAOTVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-3-18(4-2)16(22)13-9-7-12(8-10-13)15(21)17-11-5-6-14(19)20/h7-10H,3-6,11H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 4-[[4-(diethylcarbamoyl)benzoyl]amino]butanoic acid?
4-[[4-(diethylcarbamoyl)benzoyl]amino]butanoic acid has a molecular weight of 306.36 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(diethylcarbamoyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 119352901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).