5-(2-but-3-enoxyethylcarbamoylamino)-2-methylbenzoic acid

C15H20N2O4 — CID 106405052

IUPAC5-(2-but-3-enoxyethylcarbamoylamino)-2-methylbenzoic acid
SMILESC=CCCOCCNC(=O)Nc1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C15H20N2O4/c1-3-4-8-21-9-7-16-15(20)17-12-6-5-11(2)13(10-12)14(18)19/h3,5-6,10H,1,4,7-9H2,2H3,(H,18,19)(H2,16,17,20)
InChIKeyQOXSNYLHACAKFH-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.41
Rot. Bonds8

About 5-(2-but-3-enoxyethylcarbamoylamino)-2-methylbenzoic acid

5-(2-but-3-enoxyethylcarbamoylamino)-2-methylbenzoic acid (PubChem CID 106405052) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 5-(2-but-3-enoxyethylcarbamoylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(2-but-3-enoxyethylcarbamoylamino)-2-methylbenzoic acid
PubChem CID106405052
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name5-(2-but-3-enoxyethylcarbamoylamino)-2-methylbenzoic acid
SMILESC=CCCOCCNC(=O)Nc1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C15H20N2O4/c1-3-4-8-21-9-7-16-15(20)17-12-6-5-11(2)13(10-12)14(18)19/h3,5-6,10H,1,4,7-9H2,2H3,(H,18,19)(H2,16,17,20)
InChIKeyQOXSNYLHACAKFH-UHFFFAOYSA-N
XLogP2.41
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

5-bromo-2-(2-but-3-enoxyethylcarbamoylamino)benzoic acid
CID 106405159
5-bromo-N-(2-but-3-enoxyethyl)-2-methylbenzamide
CID 103855682
3-(2-but-3-enoxyethylcarbamoylamino)-2-hydroxybenzoic acid
CID 106405133
2-methyl-5-(2-methylpropylcarbamoylamino)benzoic acid
CID 63652124
4-(2-but-3-enoxyethylcarbamoylamino)-3-hydroxybenzoic acid
CID 106404872
2-methyl-5-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]benzoic acid
CID 63653190
5-[(2-acetamidoacetyl)amino]-2-methylbenzoic acid
CID 63653680
5-[(3-methoxy-2-methylpropyl)carbamoylamino]-2-methylbenzoic acid
CID 63652667
2-hydroxy-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
CID 114469316
5-[bis(prop-2-enyl)carbamoylamino]-2-methylbenzoic acid
CID 63654218
1-(2-but-3-enoxyethyl)-3-methylurea
CID 103852773
3-(2-but-3-enoxyethylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 106398501

Frequently Asked Questions

What is the IUPAC name of 5-(2-but-3-enoxyethylcarbamoylamino)-2-methylbenzoic acid?
The IUPAC name of 5-(2-but-3-enoxyethylcarbamoylamino)-2-methylbenzoic acid (CID 106405052) is 5-(2-but-3-enoxyethylcarbamoylamino)-2-methylbenzoic acid.
What is the SMILES notation for 5-(2-but-3-enoxyethylcarbamoylamino)-2-methylbenzoic acid?
The canonical SMILES for 5-(2-but-3-enoxyethylcarbamoylamino)-2-methylbenzoic acid is C=CCCOCCNC(=O)Nc1ccc(C)c(C(=O)O)c1.
What is the InChIKey of 5-(2-but-3-enoxyethylcarbamoylamino)-2-methylbenzoic acid?
The InChIKey is QOXSNYLHACAKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-3-4-8-21-9-7-16-15(20)17-12-6-5-11(2)13(10-12)14(18)19/h3,5-6,10H,1,4,7-9H2,2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 5-(2-but-3-enoxyethylcarbamoylamino)-2-methylbenzoic acid?
5-(2-but-3-enoxyethylcarbamoylamino)-2-methylbenzoic acid has a molecular weight of 292.34 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-but-3-enoxyethylcarbamoylamino)-2-methylbenzoic acid is sourced from PubChem (CID 106405052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).