3-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylbenzoic acid

C13H17N3O4 — CID 61198572

IUPAC3-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)NCC(=O)N(C)C
InChIInChI=1S/C13H17N3O4/c1-8-4-5-9(12(18)19)6-10(8)15-13(20)14-7-11(17)16(2)3/h4-6H,7H2,1-3H3,(H,18,19)(H2,14,15,20)
InChIKeyGJHKSXNOOUEUPF-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.90
Rot. Bonds4

About 3-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylbenzoic acid

3-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylbenzoic acid (PubChem CID 61198572) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylbenzoic acid
PubChem CID61198572
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name3-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)NCC(=O)N(C)C
InChIInChI=1S/C13H17N3O4/c1-8-4-5-9(12(18)19)6-10(8)15-13(20)14-7-11(17)16(2)3/h4-6H,7H2,1-3H3,(H,18,19)(H2,14,15,20)
InChIKeyGJHKSXNOOUEUPF-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

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Related Compounds

4-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid
CID 61198570
4-methyl-3-(2-methylprop-2-enylcarbamoylamino)benzoic acid
CID 114618004
3-(dimethylcarbamoylamino)-4-methylbenzoic acid
CID 61196836
3-(2-methoxypropylcarbamoylamino)-4-methylbenzoic acid
CID 102699684
3-(hex-5-ynylcarbamoylamino)-4-methylbenzoic acid
CID 106216113
4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402704
3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-methylbenzoic acid
CID 119219462
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid
CID 61199325
5-chloro-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 61197814
4-methyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid
CID 63825750
3-(furan-2-ylmethylcarbamoylamino)-4-methylbenzoic acid
CID 61189153

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylbenzoic acid (CID 61198572) is 3-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)NCC(=O)N(C)C.
What is the InChIKey of 3-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylbenzoic acid?
The InChIKey is GJHKSXNOOUEUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8-4-5-9(12(18)19)6-10(8)15-13(20)14-7-11(17)16(2)3/h4-6H,7H2,1-3H3,(H,18,19)(H2,14,15,20).
What are the key properties of 3-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylbenzoic acid?
3-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-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 3-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylbenzoic acid is sourced from PubChem (CID 61198572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).