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

C14H19N3O4 — CID 61198060

IUPAC4-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)N(C)CC(=O)N(C)C
InChIInChI=1S/C14H19N3O4/c1-9-7-10(13(19)20)5-6-11(9)15-14(21)17(4)8-12(18)16(2)3/h5-7H,8H2,1-4H3,(H,15,21)(H,19,20)
InChIKeyDJTPPKSQHJWSNU-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.25
Rot. Bonds4

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

4-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3-methylbenzoic acid (PubChem CID 61198060) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3-methylbenzoic acid
PubChem CID61198060
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name4-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)N(C)CC(=O)N(C)C
InChIInChI=1S/C14H19N3O4/c1-9-7-10(13(19)20)5-6-11(9)15-14(21)17(4)8-12(18)16(2)3/h5-7H,8H2,1-4H3,(H,15,21)(H,19,20)
InChIKeyDJTPPKSQHJWSNU-UHFFFAOYSA-N
XLogP1.25
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid
CID 61198570
3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid
CID 61429218
3-methyl-4-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]benzoic acid
CID 81035451
4-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-3-methylbenzoic acid
CID 61184350
3-(dimethylcarbamoylamino)-4-methylbenzoic acid
CID 61196836
2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-4-fluorobenzoic acid
CID 61199192
4-[[cyclopropyl(ethyl)carbamoyl]amino]-3-methylbenzoic acid
CID 61196555
4-[[cyclopentyl(methyl)carbamoyl]amino]-3-methylbenzoic acid
CID 61194151
4-(4-carboxybutanoylamino)-3-methylbenzoic acid
CID 2223782
3-[[2-hydroxypropyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 62338545
3-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylbenzoic acid
CID 61198572
2-[(4-acetylphenyl)carbamoyl-methylamino]-N,N-dimethylacetamide
CID 60724134

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3-methylbenzoic acid?
The IUPAC name of 4-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3-methylbenzoic acid (CID 61198060) is 4-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NC(=O)N(C)CC(=O)N(C)C.
What is the InChIKey of 4-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3-methylbenzoic acid?
The InChIKey is DJTPPKSQHJWSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-9-7-10(13(19)20)5-6-11(9)15-14(21)17(4)8-12(18)16(2)3/h5-7H,8H2,1-4H3,(H,15,21)(H,19,20).
What are the key properties of 4-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3-methylbenzoic acid?
4-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3-methylbenzoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3-methylbenzoic acid is sourced from PubChem (CID 61198060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).