2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid

C13H17N3O4 — CID 61198378

IUPAC2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)NCC(=O)N(C)C
InChIInChI=1S/C13H17N3O4/c1-8-5-4-6-9(12(18)19)11(8)15-13(20)14-7-10(17)16(2)3/h4-6H,7H2,1-3H3,(H,18,19)(H2,14,15,20)
InChIKeyJTHULLMFCSJHPY-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.90
Rot. Bonds4

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

2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid (PubChem CID 61198378) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid
PubChem CID61198378
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)NCC(=O)N(C)C
InChIInChI=1S/C13H17N3O4/c1-8-5-4-6-9(12(18)19)11(8)15-13(20)14-7-10(17)16(2)3/h4-6H,7H2,1-3H3,(H,18,19)(H2,14,15,20)
InChIKeyJTHULLMFCSJHPY-UHFFFAOYSA-N
XLogP0.90
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic 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

2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112474
2-(benzylcarbamoylamino)-3-methylbenzoic acid
CID 61182875
3-methyl-2-(propylcarbamoylamino)benzoic acid
CID 28785842
2-(2,2-dimethylbutylcarbamoylamino)-3-methylbenzoic acid
CID 103463175
2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbenzoic acid
CID 106238863
3-methyl-2-(4-phenylbutylcarbamoylamino)benzoic acid
CID 70351149
3-methyl-2-(5-phenylpentylcarbamoylamino)benzoic acid
CID 70351089
2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-methylbenzoic acid
CID 43358371
3-methyl-2-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
CID 81177115
2-[(2-aminoacetyl)amino]-3-methylbenzoic acid
CID 69328399
2-(cyclopropylcarbamoylamino)-3-methylbenzoic acid
CID 61187186
3-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylbenzoic acid
CID 61198572

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid?
The IUPAC name of 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid (CID 61198378) is 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid?
The canonical SMILES for 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1NC(=O)NCC(=O)N(C)C.
What is the InChIKey of 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid?
The InChIKey is JTHULLMFCSJHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8-5-4-6-9(12(18)19)11(8)15-13(20)14-7-10(17)16(2)3/h4-6H,7H2,1-3H3,(H,18,19)(H2,14,15,20).
What are the key properties of 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid?
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid has a molecular weight of 279.30 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid is sourced from PubChem (CID 61198378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).