4-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid

C12H15N3O4 — CID 61198185

IUPAC4-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid
SMILESCNC(=O)CNC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H15N3O4/c1-13-10(16)7-15-12(19)14-6-8-2-4-9(5-3-8)11(17)18/h2-5H,6-7H2,1H3,(H,13,16)(H,17,18)(H2,14,15,19)
InChIKeyVPMLQJMJMAMGBR-UHFFFAOYSA-N
MW265.27 g/mol
LogP-0.07
Rot. Bonds5

About 4-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid

4-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid (PubChem CID 61198185) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 4-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid
PubChem CID61198185
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name4-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid
SMILESCNC(=O)CNC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H15N3O4/c1-13-10(16)7-15-12(19)14-6-8-2-4-9(5-3-8)11(17)18/h2-5H,6-7H2,1H3,(H,13,16)(H,17,18)(H2,14,15,19)
InChIKeyVPMLQJMJMAMGBR-UHFFFAOYSA-N
XLogP-0.07
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[2-(methylamino)-2-oxoethyl]carbamoyl]benzoic acid
CID 43414345
4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid
CID 61184226
4-[2-(methylamino)-2-oxoethyl]benzoic acid
CID 139022603
4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid
CID 106191193
4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid
CID 108909915
4-[[(3-hydroxy-2,2,3-trimethylbutyl)carbamoylamino]methyl]benzoic acid
CID 122016856
N-methyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]acetamide
CID 144980882
methane;4-(methylaminomethyl)benzoic acid
CID 159753139
4-[(3-aminopropylcarbamoylamino)methyl]benzoic acid
CID 62273657
4-[[2-(diethylamino)ethylcarbamoylamino]methyl]benzoic acid
CID 61186344
4-[(cyclohexen-1-ylmethylcarbamoylamino)methyl]benzoic acid
CID 122015864

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid (CID 61198185) is 4-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid is CNC(=O)CNC(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid?
The InChIKey is VPMLQJMJMAMGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-13-10(16)7-15-12(19)14-6-8-2-4-9(5-3-8)11(17)18/h2-5H,6-7H2,1H3,(H,13,16)(H,17,18)(H2,14,15,19).
What are the key properties of 4-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid?
4-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid has a molecular weight of 265.27 g/mol, XLogP of -0.07, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 61198185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).