3-methyl-4-(pent-4-en-2-ylcarbamoylamino)benzoic acid

C14H18N2O3 — CID 113466811

IUPAC3-methyl-4-(pent-4-en-2-ylcarbamoylamino)benzoic acid
SMILESC=CCC(C)NC(=O)Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C14H18N2O3/c1-4-5-10(3)15-14(19)16-12-7-6-11(13(17)18)8-9(12)2/h4,6-8,10H,1,5H2,2-3H3,(H,17,18)(H2,15,16,19)
InChIKeyLTBMPEGSEVAGIJ-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.78
Rot. Bonds5

About 3-methyl-4-(pent-4-en-2-ylcarbamoylamino)benzoic acid

3-methyl-4-(pent-4-en-2-ylcarbamoylamino)benzoic acid (PubChem CID 113466811) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-methyl-4-(pent-4-en-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(pent-4-en-2-ylcarbamoylamino)benzoic acid
PubChem CID113466811
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-methyl-4-(pent-4-en-2-ylcarbamoylamino)benzoic acid
SMILESC=CCC(C)NC(=O)Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C14H18N2O3/c1-4-5-10(3)15-14(19)16-12-7-6-11(13(17)18)8-9(12)2/h4,6-8,10H,1,5H2,2-3H3,(H,17,18)(H2,15,16,19)
InChIKeyLTBMPEGSEVAGIJ-UHFFFAOYSA-N
XLogP2.78
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(pent-4-en-2-ylcarbamoylamino)benzoic acid
CID 113466795
4-(but-3-enylcarbamoylamino)-3-methylbenzoic acid
CID 113465862
4-[(3-chloro-2-methylpropanoyl)amino]-3-methylbenzoic acid
CID 62726428
4-(3-ethylpentan-3-ylcarbamoylamino)-3-methylbenzoic acid
CID 65042895
3-[(2,4-dimethylphenyl)carbamoylamino]butanoic acid
CID 61187279
3-methyl-4-(propylcarbamoylamino)benzoic acid
CID 28785867
3-hydroxy-4-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63924927
methyl 3-methyl-4-[[(1R)-1-pyridin-4-ylbut-3-enyl]carbamoylamino]benzoate
CID 95628789
4-(2-aminobutanoylamino)-3-methylbenzoic acid
CID 43714054
4-[[(2R)-2-aminobutanoyl]amino]-3-methylbenzoic acid
CID 79024587
3-methyl-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64629137
1-(2,4-dimethylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110890301

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(pent-4-en-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 3-methyl-4-(pent-4-en-2-ylcarbamoylamino)benzoic acid (CID 113466811) is 3-methyl-4-(pent-4-en-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-methyl-4-(pent-4-en-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-methyl-4-(pent-4-en-2-ylcarbamoylamino)benzoic acid is C=CCC(C)NC(=O)Nc1ccc(C(=O)O)cc1C.
What is the InChIKey of 3-methyl-4-(pent-4-en-2-ylcarbamoylamino)benzoic acid?
The InChIKey is LTBMPEGSEVAGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-4-5-10(3)15-14(19)16-12-7-6-11(13(17)18)8-9(12)2/h4,6-8,10H,1,5H2,2-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-methyl-4-(pent-4-en-2-ylcarbamoylamino)benzoic acid?
3-methyl-4-(pent-4-en-2-ylcarbamoylamino)benzoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(pent-4-en-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 113466811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).