2-[2-(2-methylprop-2-enoylamino)ethylcarbamoylamino]benzoic acid

C14H17N3O4 — CID 20608041

IUPAC2-[2-(2-methylprop-2-enoylamino)ethylcarbamoylamino]benzoic acid
SMILESC=C(C)C(=O)NCCNC(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C14H17N3O4/c1-9(2)12(18)15-7-8-16-14(21)17-11-6-4-3-5-10(11)13(19)20/h3-6H,1,7-8H2,2H3,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyFFWDFNJIJHQHNC-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.20
Rot. Bonds6

About 2-[2-(2-methylprop-2-enoylamino)ethylcarbamoylamino]benzoic acid

2-[2-(2-methylprop-2-enoylamino)ethylcarbamoylamino]benzoic acid (PubChem CID 20608041) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoylamino)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enoylamino)ethylcarbamoylamino]benzoic acid
PubChem CID20608041
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name2-[2-(2-methylprop-2-enoylamino)ethylcarbamoylamino]benzoic acid
SMILESC=C(C)C(=O)NCCNC(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C14H17N3O4/c1-9(2)12(18)15-7-8-16-14(21)17-11-6-4-3-5-10(11)13(19)20/h3-6H,1,7-8H2,2H3,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyFFWDFNJIJHQHNC-UHFFFAOYSA-N
XLogP1.20
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

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2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enoylamino)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 2-[2-(2-methylprop-2-enoylamino)ethylcarbamoylamino]benzoic acid (CID 20608041) is 2-[2-(2-methylprop-2-enoylamino)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 2-[2-(2-methylprop-2-enoylamino)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 2-[2-(2-methylprop-2-enoylamino)ethylcarbamoylamino]benzoic acid is C=C(C)C(=O)NCCNC(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(2-methylprop-2-enoylamino)ethylcarbamoylamino]benzoic acid?
The InChIKey is FFWDFNJIJHQHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-9(2)12(18)15-7-8-16-14(21)17-11-6-4-3-5-10(11)13(19)20/h3-6H,1,7-8H2,2H3,(H,15,18)(H,19,20)(H2,16,17,21).
What are the key properties of 2-[2-(2-methylprop-2-enoylamino)ethylcarbamoylamino]benzoic acid?
2-[2-(2-methylprop-2-enoylamino)ethylcarbamoylamino]benzoic acid has a molecular weight of 291.31 g/mol, XLogP of 1.20, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-2-enoylamino)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 20608041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).