4-[[carbamoyl(methyl)amino]methyl]benzoic acid

C10H12N2O3 — CID 23550089

IUPAC4-[[carbamoyl(methyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(N)=O
InChIInChI=1S/C10H12N2O3/c1-12(10(11)15)6-7-2-4-8(5-3-7)9(13)14/h2-5H,6H2,1H3,(H2,11,15)(H,13,14)
InChIKeyPUIJEPKMAXJXCW-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.90
Rot. Bonds3

About 4-[[carbamoyl(methyl)amino]methyl]benzoic acid

4-[[carbamoyl(methyl)amino]methyl]benzoic acid (PubChem CID 23550089) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 4-[[carbamoyl(methyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[carbamoyl(methyl)amino]methyl]benzoic acid
PubChem CID23550089
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name4-[[carbamoyl(methyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(N)=O
InChIInChI=1S/C10H12N2O3/c1-12(10(11)15)6-7-2-4-8(5-3-7)9(13)14/h2-5H,6H2,1H3,(H2,11,15)(H,13,14)
InChIKeyPUIJEPKMAXJXCW-UHFFFAOYSA-N
XLogP0.90
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[methyl-[methyl(propyl)carbamoyl]amino]methyl]benzoic acid
CID 61195847
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
1-[(4-ethenylphenyl)methyl]-1-methylurea
CID 91376596
4-[[2-carbamoyloxyethylcarbamoyl(methyl)amino]methyl]benzoic acid
CID 83205895
4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 61187481
4-[[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]benzoic acid
CID 61206238
4-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzoic acid
CID 60977930
4-[[[5-(dimethylamino)-5-oxopentanoyl]-methylamino]methyl]benzoic acid
CID 119226099
4-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 166815657
4-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525
4-[[azepane-1-carbonyl(methyl)amino]methyl]benzoic acid
CID 61188179
4-[[3-methoxypropanoyl(methyl)amino]methyl]benzoic acid
CID 62588550

Frequently Asked Questions

What is the IUPAC name of 4-[[carbamoyl(methyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[carbamoyl(methyl)amino]methyl]benzoic acid (CID 23550089) is 4-[[carbamoyl(methyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[carbamoyl(methyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[carbamoyl(methyl)amino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)C(N)=O.
What is the InChIKey of 4-[[carbamoyl(methyl)amino]methyl]benzoic acid?
The InChIKey is PUIJEPKMAXJXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-12(10(11)15)6-7-2-4-8(5-3-7)9(13)14/h2-5H,6H2,1H3,(H2,11,15)(H,13,14).
What are the key properties of 4-[[carbamoyl(methyl)amino]methyl]benzoic acid?
4-[[carbamoyl(methyl)amino]methyl]benzoic acid has a molecular weight of 208.22 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[carbamoyl(methyl)amino]methyl]benzoic acid is sourced from PubChem (CID 23550089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).