4-[[[2-hydroxyethyl(methyl)carbamoyl]amino]methyl]benzoic acid

C12H16N2O4 — CID 61204270

IUPAC4-[[[2-hydroxyethyl(methyl)carbamoyl]amino]methyl]benzoic acid
SMILESCN(CCO)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16N2O4/c1-14(6-7-15)12(18)13-8-9-2-4-10(5-3-9)11(16)17/h2-5,15H,6-8H2,1H3,(H,13,18)(H,16,17)
InChIKeyVPXBTLJNMZKRRW-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.52
Rot. Bonds5

About 4-[[[2-hydroxyethyl(methyl)carbamoyl]amino]methyl]benzoic acid

4-[[[2-hydroxyethyl(methyl)carbamoyl]amino]methyl]benzoic acid (PubChem CID 61204270) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-[[[2-hydroxyethyl(methyl)carbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-hydroxyethyl(methyl)carbamoyl]amino]methyl]benzoic acid
PubChem CID61204270
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name4-[[[2-hydroxyethyl(methyl)carbamoyl]amino]methyl]benzoic acid
SMILESCN(CCO)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16N2O4/c1-14(6-7-15)12(18)13-8-9-2-4-10(5-3-9)11(16)17/h2-5,15H,6-8H2,1H3,(H,13,18)(H,16,17)
InChIKeyVPXBTLJNMZKRRW-UHFFFAOYSA-N
XLogP0.52
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]benzoic acid
CID 61428757
4-[[[methyl(2-methylsulfonylethyl)carbamoyl]amino]methyl]benzoic acid
CID 79845217
4-[[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]methyl]benzoic acid
CID 81038080
4-[[[2-cyclohexylethyl(methyl)carbamoyl]amino]methyl]benzoic acid
CID 122019621
4-[[[methyl(2-methylbutyl)carbamoyl]amino]methyl]benzoic acid
CID 61197404
3-benzyl-1-[2-[benzylcarbamoyl(methyl)amino]ethyl]-1-methylurea
CID 44533095
4-[[[[(2R)-1-hydroxypropan-2-yl]-methylcarbamoyl]amino]methyl]benzoic acid
CID 122020463
4-[[[cyclopropyl(4-hydroxybutyl)carbamoyl]amino]methyl]benzoic acid
CID 122020291
4-[[[methyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]benzoic acid
CID 119068665
3-[[4-(2-hydroxypropan-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid
CID 122010565
4-[[2-(dimethylamino)ethylcarbamoyl-methylamino]methyl]benzoic acid
CID 61187959
4-[[[(5-ethyl-1,3-thiazol-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid
CID 122020351

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-hydroxyethyl(methyl)carbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-hydroxyethyl(methyl)carbamoyl]amino]methyl]benzoic acid (CID 61204270) is 4-[[[2-hydroxyethyl(methyl)carbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-hydroxyethyl(methyl)carbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-hydroxyethyl(methyl)carbamoyl]amino]methyl]benzoic acid is CN(CCO)C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[2-hydroxyethyl(methyl)carbamoyl]amino]methyl]benzoic acid?
The InChIKey is VPXBTLJNMZKRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-14(6-7-15)12(18)13-8-9-2-4-10(5-3-9)11(16)17/h2-5,15H,6-8H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 4-[[[2-hydroxyethyl(methyl)carbamoyl]amino]methyl]benzoic acid?
4-[[[2-hydroxyethyl(methyl)carbamoyl]amino]methyl]benzoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-hydroxyethyl(methyl)carbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 61204270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).