4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]benzoic acid

C14H16N2O5 — CID 18668282

IUPAC4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]benzoic acid
SMILESC=C(C)C(=O)OCCNC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H16N2O5/c1-9(2)13(19)21-8-7-15-14(20)16-11-5-3-10(4-6-11)12(17)18/h3-6H,1,7-8H2,2H3,(H,17,18)(H2,15,16,20)
InChIKeyVYYCQXJWOKSCHR-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.63
Rot. Bonds6

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

4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]benzoic acid (PubChem CID 18668282) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]benzoic acid
PubChem CID18668282
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]benzoic acid
SMILESC=C(C)C(=O)OCCNC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H16N2O5/c1-9(2)13(19)21-8-7-15-14(20)16-11-5-3-10(4-6-11)12(17)18/h3-6H,1,7-8H2,2H3,(H,17,18)(H2,15,16,20)
InChIKeyVYYCQXJWOKSCHR-UHFFFAOYSA-N
XLogP1.63
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]ethyl 2-methylprop-2-enoate
CID 59017101
4-(3-oxobutylcarbamoylamino)benzoic acid
CID 108894964
2-(pyrimidin-2-ylcarbamoylamino)ethyl 2-methylprop-2-enoate
CID 66827300
2-[(4-aminobenzoyl)amino]ethyl 2-methylprop-2-enoate
CID 118056637
4-(2-methylsulfinylethylcarbamoylamino)benzoic acid
CID 113480280
4-(2-methylsulfonylethylcarbamoylamino)benzoic acid
CID 61206132
2-[2-[(4-carbamoylphenyl)carbamoylamino]ethoxy]acetic acid
CID 79463712
benzoic acid;2-hydroxyethyl 2-methylprop-2-enoate
CID 160874005
4-(3-chloropropylcarbamoylamino)benzoic acid
CID 127562069
4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid
CID 55097595
4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid
CID 108874435
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]benzoic acid (CID 18668282) is 4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]benzoic acid is C=C(C)C(=O)OCCNC(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]benzoic acid?
The InChIKey is VYYCQXJWOKSCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-9(2)13(19)21-8-7-15-14(20)16-11-5-3-10(4-6-11)12(17)18/h3-6H,1,7-8H2,2H3,(H,17,18)(H2,15,16,20).
What are the key properties of 4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]benzoic acid?
4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]benzoic acid has a molecular weight of 292.29 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 18668282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).