2-(pentylcarbamoyl)benzoate

C13H16NO3- — CID 7429981

IUPAC2-(pentylcarbamoyl)benzoate
SMILESCCCCCNC(=O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C13H17NO3/c1-2-3-6-9-14-12(15)10-7-4-5-8-11(10)13(16)17/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,15)(H,16,17)/p-1
InChIKeyLXXQYKPFXHMUKE-UHFFFAOYSA-M
MW234.28 g/mol
LogP0.97
Rot. Bonds6

About 2-(pentylcarbamoyl)benzoate

2-(pentylcarbamoyl)benzoate (PubChem CID 7429981) has the molecular formula C13H16NO3- and a molecular weight of 234.28 g/mol. Its IUPAC name is 2-(pentylcarbamoyl)benzoate.

Molecular Properties

Compound Name2-(pentylcarbamoyl)benzoate
PubChem CID7429981
Molecular FormulaC13H16NO3-
Molecular Weight234.28 g/mol
Exact Mass234.11
IUPAC Name2-(pentylcarbamoyl)benzoate
SMILESCCCCCNC(=O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C13H17NO3/c1-2-3-6-9-14-12(15)10-7-4-5-8-11(10)13(16)17/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,15)(H,16,17)/p-1
InChIKeyLXXQYKPFXHMUKE-UHFFFAOYSA-M
XLogP0.97
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-carboxylatobenzoyl)amino]ethylcarbamoyl]benzoate
CID 40932229
2-(nonylcarbamoyl)benzoic acid
CID 177437719
2-(octacosylcarbamoyl)benzoic acid
CID 175036056
2-N-benzyl-1-N-pentylbenzene-1,2-dicarboxamide
CID 164886020
N-hexyl-2-methylbenzamide
CID 3017102
2-chloro-N-undecylbenzamide
CID 3373978
2-amino-N-dodecylbenzamide
CID 54099396
2,3-difluoro-N-pentylbenzamide
CID 62649821
2-(hydroxymethyl)-N-tetradecylbenzamide
CID 23299401
N-dodecylnaphthalene-1-carboxamide
CID 4278758
2-ethylsulfonyl-N-heptylbenzamide
CID 46779028
2-methoxy-N-tridecylbenzamide
CID 139819873

Frequently Asked Questions

What is the IUPAC name of 2-(pentylcarbamoyl)benzoate?
The IUPAC name of 2-(pentylcarbamoyl)benzoate (CID 7429981) is 2-(pentylcarbamoyl)benzoate.
What is the SMILES notation for 2-(pentylcarbamoyl)benzoate?
The canonical SMILES for 2-(pentylcarbamoyl)benzoate is CCCCCNC(=O)c1ccccc1C(=O)[O-].
What is the InChIKey of 2-(pentylcarbamoyl)benzoate?
The InChIKey is LXXQYKPFXHMUKE-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17NO3/c1-2-3-6-9-14-12(15)10-7-4-5-8-11(10)13(16)17/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,15)(H,16,17)/p-1.
What are the key properties of 2-(pentylcarbamoyl)benzoate?
2-(pentylcarbamoyl)benzoate has a molecular weight of 234.28 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentylcarbamoyl)benzoate is sourced from PubChem (CID 7429981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).