3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid

C13H17N3O4 — CID 61199140

IUPAC3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid
SMILESCN(C)C(=O)CNC(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C13H17N3O4/c1-16(2)11(17)8-15-13(20)14-7-9-4-3-5-10(6-9)12(18)19/h3-6H,7-8H2,1-2H3,(H,18,19)(H2,14,15,20)
InChIKeyYRMXYOSHQNMFCW-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.27
Rot. Bonds5

About 3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid

3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid (PubChem CID 61199140) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid
PubChem CID61199140
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid
SMILESCN(C)C(=O)CNC(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C13H17N3O4/c1-16(2)11(17)8-15-13(20)14-7-9-4-3-5-10(6-9)12(18)19/h3-6H,7-8H2,1-2H3,(H,18,19)(H2,14,15,20)
InChIKeyYRMXYOSHQNMFCW-UHFFFAOYSA-N
XLogP0.27
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]benzoic acid
CID 61198628
3-[(ethylcarbamoylamino)methyl]benzoic acid
CID 60895497
3-[(propylcarbamoylamino)methyl]benzoic acid
CID 60895496
3-[[[2-(methylamino)acetyl]amino]methyl]benzoic acid
CID 61162466
3-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]benzoic acid
CID 61201704
3-[(3,3,3-trifluoropropylcarbamoylamino)methyl]benzoic acid
CID 63228003
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
ethyl 3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]benzoate
CID 67258110
3-[[(2-methylcyclopropyl)methylcarbamoylamino]methyl]benzoic acid
CID 113464047
3-[(butanoylamino)methyl]benzoic acid
CID 60895851
3-[[[methyl(2-methylbutan-2-yl)carbamoyl]amino]methyl]benzoic acid
CID 63959710

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid (CID 61199140) is 3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid is CN(C)C(=O)CNC(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid?
The InChIKey is YRMXYOSHQNMFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-16(2)11(17)8-15-13(20)14-7-9-4-3-5-10(6-9)12(18)19/h3-6H,7-8H2,1-2H3,(H,18,19)(H2,14,15,20).
What are the key properties of 3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid?
3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid has a molecular weight of 279.30 g/mol, XLogP of 0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 61199140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).