2-[2-(2-ethylbutanoylamino)ethylcarbamoyl]benzoic acid

C16H22N2O4 — CID 113083346

IUPAC2-[2-(2-ethylbutanoylamino)ethylcarbamoyl]benzoic acid
SMILESCCC(CC)C(=O)NCCNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C16H22N2O4/c1-3-11(4-2)14(19)17-9-10-18-15(20)12-7-5-6-8-13(12)16(21)22/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)
InChIKeyYPCGROPTKJJOCK-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.67
Rot. Bonds8

About 2-[2-(2-ethylbutanoylamino)ethylcarbamoyl]benzoic acid

2-[2-(2-ethylbutanoylamino)ethylcarbamoyl]benzoic acid (PubChem CID 113083346) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[2-(2-ethylbutanoylamino)ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(2-ethylbutanoylamino)ethylcarbamoyl]benzoic acid
PubChem CID113083346
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name2-[2-(2-ethylbutanoylamino)ethylcarbamoyl]benzoic acid
SMILESCCC(CC)C(=O)NCCNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C16H22N2O4/c1-3-11(4-2)14(19)17-9-10-18-15(20)12-7-5-6-8-13(12)16(21)22/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)
InChIKeyYPCGROPTKJJOCK-UHFFFAOYSA-N
XLogP1.67
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.67
H-Bond Donors ≤ 53
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-methylpropanoylamino)ethylcarbamoyl]benzoic acid
CID 60933200
N-[2-(2-ethylbutanoylamino)ethyl]-2-(trifluoromethyl)benzamide
CID 108542412
2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid
CID 3829688
2-(nonylcarbamoyl)benzoic acid
CID 177437719
2-(octacosylcarbamoyl)benzoic acid
CID 175036056
2-[2-(diethylamino)ethylcarbamoyl]benzoic acid
CID 17218370
2-(ethylcarbamoyl)benzoic acid;propan-2-one
CID 90945559
2-(trimethylsilylmethylcarbamoyl)benzoic acid
CID 59089159
2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoyl]benzoic acid
CID 60941467
2-[2-[(2-carboxylatobenzoyl)amino]ethylcarbamoyl]benzoate
CID 40932229
2-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]benzoic acid
CID 113083357
phthalic acid;propanal
CID 160555514

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethylbutanoylamino)ethylcarbamoyl]benzoic acid?
The IUPAC name of 2-[2-(2-ethylbutanoylamino)ethylcarbamoyl]benzoic acid (CID 113083346) is 2-[2-(2-ethylbutanoylamino)ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-(2-ethylbutanoylamino)ethylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[2-(2-ethylbutanoylamino)ethylcarbamoyl]benzoic acid is CCC(CC)C(=O)NCCNC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(2-ethylbutanoylamino)ethylcarbamoyl]benzoic acid?
The InChIKey is YPCGROPTKJJOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-3-11(4-2)14(19)17-9-10-18-15(20)12-7-5-6-8-13(12)16(21)22/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,19)(H,18,20)(H,21,22).
What are the key properties of 2-[2-(2-ethylbutanoylamino)ethylcarbamoyl]benzoic acid?
2-[2-(2-ethylbutanoylamino)ethylcarbamoyl]benzoic acid has a molecular weight of 306.36 g/mol, XLogP of 1.67, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethylbutanoylamino)ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 113083346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).