4-(but-3-enylcarbamoylamino)-3-methylbenzoic acid

C13H16N2O3 — CID 113465862

IUPAC4-(but-3-enylcarbamoylamino)-3-methylbenzoic acid
SMILESC=CCCNC(=O)Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C13H16N2O3/c1-3-4-7-14-13(18)15-11-6-5-10(12(16)17)8-9(11)2/h3,5-6,8H,1,4,7H2,2H3,(H,16,17)(H2,14,15,18)
InChIKeyYBQHASQHKZKMJZ-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.39
Rot. Bonds5

About 4-(but-3-enylcarbamoylamino)-3-methylbenzoic acid

4-(but-3-enylcarbamoylamino)-3-methylbenzoic acid (PubChem CID 113465862) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-(but-3-enylcarbamoylamino)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(but-3-enylcarbamoylamino)-3-methylbenzoic acid
PubChem CID113465862
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-(but-3-enylcarbamoylamino)-3-methylbenzoic acid
SMILESC=CCCNC(=O)Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C13H16N2O3/c1-3-4-7-14-13(18)15-11-6-5-10(12(16)17)8-9(11)2/h3,5-6,8H,1,4,7H2,2H3,(H,16,17)(H2,14,15,18)
InChIKeyYBQHASQHKZKMJZ-UHFFFAOYSA-N
XLogP2.39
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(but-3-enylcarbamoylamino)-3-chlorobenzoic acid
CID 113465867
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3-methyl-4-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid
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3-methyl-4-(pent-4-en-2-ylcarbamoylamino)benzoic acid
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4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-3-methylbenzoic acid
CID 62634462
4-(2-imidazol-1-ylethylcarbamoylamino)-3-methylbenzoic acid
CID 61461928
4-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid
CID 61198570
4-(2-but-3-enoxyethylcarbamoylamino)-3-hydroxybenzoic acid
CID 106404872
4-[(2-methoxy-2-methylpropyl)carbamoylamino]-3-methylbenzoic acid
CID 104763986
4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid
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CID 65042895

Frequently Asked Questions

What is the IUPAC name of 4-(but-3-enylcarbamoylamino)-3-methylbenzoic acid?
The IUPAC name of 4-(but-3-enylcarbamoylamino)-3-methylbenzoic acid (CID 113465862) is 4-(but-3-enylcarbamoylamino)-3-methylbenzoic acid.
What is the SMILES notation for 4-(but-3-enylcarbamoylamino)-3-methylbenzoic acid?
The canonical SMILES for 4-(but-3-enylcarbamoylamino)-3-methylbenzoic acid is C=CCCNC(=O)Nc1ccc(C(=O)O)cc1C.
What is the InChIKey of 4-(but-3-enylcarbamoylamino)-3-methylbenzoic acid?
The InChIKey is YBQHASQHKZKMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-3-4-7-14-13(18)15-11-6-5-10(12(16)17)8-9(11)2/h3,5-6,8H,1,4,7H2,2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-(but-3-enylcarbamoylamino)-3-methylbenzoic acid?
4-(but-3-enylcarbamoylamino)-3-methylbenzoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(but-3-enylcarbamoylamino)-3-methylbenzoic acid is sourced from PubChem (CID 113465862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).