4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid

C13H16N2O3 — CID 108909915

IUPAC4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid
SMILESCC(C)=CNC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16N2O3/c1-9(2)7-14-13(18)15-8-10-3-5-11(6-4-10)12(16)17/h3-7H,8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyGWTZZJFSYGGMHT-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.11
Rot. Bonds4

About 4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid

4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid (PubChem CID 108909915) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid
PubChem CID108909915
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid
SMILESCC(C)=CNC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16N2O3/c1-9(2)7-14-13(18)15-8-10-3-5-11(6-4-10)12(16)17/h3-7H,8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyGWTZZJFSYGGMHT-UHFFFAOYSA-N
XLogP2.11
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid
CID 106191193
1-(2-methylprop-1-enyl)-3-(pyridin-4-ylmethyl)urea
CID 108909886
4-[[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]methyl]benzoic acid
CID 108913960
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid
CID 61198185
4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid
CID 61184226
4-[[(3-hydroxy-2,2,3-trimethylbutyl)carbamoylamino]methyl]benzoic acid
CID 122016856
4-[[(3-tert-butylcyclobutyl)carbamoylamino]methyl]benzoic acid
CID 122015420
methyl 4-[[[(E)-2-methylbut-1-enyl]carbamoylamino]methyl]benzoate
CID 108914499
4-[[(1-methylcyclopentyl)carbamoylamino]methyl]benzoic acid
CID 64686468
4-[[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid
CID 108906209
4-[[[(3Z)-4-carboxybuta-1,3-dien-2-yl]amino]methyl]benzoic acid
CID 89222473

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid?
The IUPAC name of 4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid (CID 108909915) is 4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid is CC(C)=CNC(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid?
The InChIKey is GWTZZJFSYGGMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9(2)7-14-13(18)15-8-10-3-5-11(6-4-10)12(16)17/h3-7H,8H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid?
4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid is sourced from PubChem (CID 108909915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).