2-hydroxy-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid

C14H18N2O5 — CID 114469316

IUPAC2-hydroxy-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
SMILESC=C(C)COCCNC(=O)Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C14H18N2O5/c1-9(2)8-21-6-5-15-14(20)16-10-3-4-11(13(18)19)12(17)7-10/h3-4,7,17H,1,5-6,8H2,2H3,(H,18,19)(H2,15,16,20)
InChIKeyGHJTZDBVQHHQAT-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.80
Rot. Bonds7

About 2-hydroxy-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid

2-hydroxy-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid (PubChem CID 114469316) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-hydroxy-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
PubChem CID114469316
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-hydroxy-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
SMILESC=C(C)COCCNC(=O)Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C14H18N2O5/c1-9(2)8-21-6-5-15-14(20)16-10-3-4-11(13(18)19)12(17)7-10/h3-4,7,17H,1,5-6,8H2,2H3,(H,18,19)(H2,15,16,20)
InChIKeyGHJTZDBVQHHQAT-UHFFFAOYSA-N
XLogP1.80
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-acetamidoethylcarbamoylamino)-2-hydroxybenzoic acid
CID 61203198
3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
CID 114469487
2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid
CID 61301287
5-chloro-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
CID 114469348
1-(3,5-dichlorophenyl)-3-[2-(2-methylprop-2-enoxy)ethyl]urea
CID 103769234
4-(carboxymethylcarbamoylamino)-2-hydroxybenzoic acid
CID 86051660
2-hydroxy-4-(2-sulfamoylethylcarbamoylamino)benzoic acid
CID 61202066
4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-2-hydroxybenzoic acid
CID 62635322
4-(cyclopropylmethylcarbamoylamino)-2-hydroxybenzoic acid
CID 61181096
3-chloro-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
CID 114469438
5-(2-but-3-enoxyethylcarbamoylamino)-2-methylbenzoic acid
CID 106405052
2-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethoxy]acetic acid
CID 79463852

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 2-hydroxy-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid (CID 114469316) is 2-hydroxy-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid is C=C(C)COCCNC(=O)Nc1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 2-hydroxy-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid?
The InChIKey is GHJTZDBVQHHQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9(2)8-21-6-5-15-14(20)16-10-3-4-11(13(18)19)12(17)7-10/h3-4,7,17H,1,5-6,8H2,2H3,(H,18,19)(H2,15,16,20).
What are the key properties of 2-hydroxy-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid?
2-hydroxy-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid has a molecular weight of 294.31 g/mol, XLogP of 1.80, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 114469316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).