3,5-dimethyl-2-(pent-4-enoylamino)benzoic acid

C14H17NO3 — CID 63112138

IUPAC3,5-dimethyl-2-(pent-4-enoylamino)benzoic acid
SMILESC=CCCC(=O)Nc1c(C)cc(C)cc1C(=O)O
InChIInChI=1S/C14H17NO3/c1-4-5-6-12(16)15-13-10(3)7-9(2)8-11(13)14(17)18/h4,7-8H,1,5-6H2,2-3H3,(H,15,16)(H,17,18)
InChIKeyJMRWOGWCGMDHBO-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.91
Rot. Bonds5

About 3,5-dimethyl-2-(pent-4-enoylamino)benzoic acid

3,5-dimethyl-2-(pent-4-enoylamino)benzoic acid (PubChem CID 63112138) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3,5-dimethyl-2-(pent-4-enoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dimethyl-2-(pent-4-enoylamino)benzoic acid
PubChem CID63112138
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3,5-dimethyl-2-(pent-4-enoylamino)benzoic acid
SMILESC=CCCC(=O)Nc1c(C)cc(C)cc1C(=O)O
InChIInChI=1S/C14H17NO3/c1-4-5-6-12(16)15-13-10(3)7-9(2)8-11(13)14(17)18/h4,7-8H,1,5-6H2,2-3H3,(H,15,16)(H,17,18)
InChIKeyJMRWOGWCGMDHBO-UHFFFAOYSA-N
XLogP2.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(prop-2-enyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112570
2-[(2-ethoxyacetyl)amino]-3,5-dimethylbenzoic acid
CID 55176727
5-hydroxy-2-(pent-4-enoylamino)benzoic acid
CID 55102905
3-bromo-2-(butanoylamino)-5-methylbenzoic acid
CID 47069657
butanedioic acid;2-(prop-2-enylamino)-N-(2,4,6-trimethylphenyl)acetamide
CID 3078512
2-(2,2-dimethylbutanoylamino)-3,5-dimethylbenzoic acid
CID 55176919
2-[(3-amino-3-oxopropyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112521
2-(2-bromoprop-2-enylcarbamoylamino)-3,5-dimethylbenzoic acid
CID 113465144
4-bromo-N-(2,4,6-trimethylphenyl)butanamide
CID 18423533
3,5-dimethyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]benzoic acid
CID 66475891
3,5-dimethyl-2-[[2-(oxolan-2-yl)acetyl]amino]benzoic acid
CID 65156897
3,5-dimethyl-2-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 63112090

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-(pent-4-enoylamino)benzoic acid?
The IUPAC name of 3,5-dimethyl-2-(pent-4-enoylamino)benzoic acid (CID 63112138) is 3,5-dimethyl-2-(pent-4-enoylamino)benzoic acid.
What is the SMILES notation for 3,5-dimethyl-2-(pent-4-enoylamino)benzoic acid?
The canonical SMILES for 3,5-dimethyl-2-(pent-4-enoylamino)benzoic acid is C=CCCC(=O)Nc1c(C)cc(C)cc1C(=O)O.
What is the InChIKey of 3,5-dimethyl-2-(pent-4-enoylamino)benzoic acid?
The InChIKey is JMRWOGWCGMDHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-4-5-6-12(16)15-13-10(3)7-9(2)8-11(13)14(17)18/h4,7-8H,1,5-6H2,2-3H3,(H,15,16)(H,17,18).
What are the key properties of 3,5-dimethyl-2-(pent-4-enoylamino)benzoic acid?
3,5-dimethyl-2-(pent-4-enoylamino)benzoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-(pent-4-enoylamino)benzoic acid is sourced from PubChem (CID 63112138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).