2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3,5-dimethylbenzoic acid

C14H19N3O4 — CID 63112474

IUPAC2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3,5-dimethylbenzoic acid
SMILESCc1cc(C)c(NC(=O)NCC(=O)N(C)C)c(C(=O)O)c1
InChIInChI=1S/C14H19N3O4/c1-8-5-9(2)12(10(6-8)13(19)20)16-14(21)15-7-11(18)17(3)4/h5-6H,7H2,1-4H3,(H,19,20)(H2,15,16,21)
InChIKeyNPKDKSGBUUCHOW-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.21
Rot. Bonds4

About 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3,5-dimethylbenzoic acid

2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3,5-dimethylbenzoic acid (PubChem CID 63112474) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3,5-dimethylbenzoic acid
PubChem CID63112474
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3,5-dimethylbenzoic acid
SMILESCc1cc(C)c(NC(=O)NCC(=O)N(C)C)c(C(=O)O)c1
InChIInChI=1S/C14H19N3O4/c1-8-5-9(2)12(10(6-8)13(19)20)16-14(21)15-7-11(18)17(3)4/h5-6H,7H2,1-4H3,(H,19,20)(H2,15,16,21)
InChIKeyNPKDKSGBUUCHOW-UHFFFAOYSA-N
XLogP1.21
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112385
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid
CID 61198378
2-(2-bromoprop-2-enylcarbamoylamino)-3,5-dimethylbenzoic acid
CID 113465144
3,5-dimethyl-2-(2-methylpropylcarbamoylamino)benzoic acid
CID 63112624
2-[(3-amino-3-oxopropyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112521
2-[(2-methoxy-2-methylpropyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 104763954
3,5-dimethyl-2-(pentan-3-ylcarbamoylamino)benzoic acid
CID 63112633
2-(hex-5-ynylcarbamoylamino)-3,5-dimethylbenzoic acid
CID 106216068
3-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylbenzoic acid
CID 61198572
4-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid
CID 61198570
3,5-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid
CID 106403141
2-[(2-ethoxyacetyl)amino]-3,5-dimethylbenzoic acid
CID 55176727

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3,5-dimethylbenzoic acid?
The IUPAC name of 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3,5-dimethylbenzoic acid (CID 63112474) is 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3,5-dimethylbenzoic acid?
The canonical SMILES for 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3,5-dimethylbenzoic acid is Cc1cc(C)c(NC(=O)NCC(=O)N(C)C)c(C(=O)O)c1.
What is the InChIKey of 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3,5-dimethylbenzoic acid?
The InChIKey is NPKDKSGBUUCHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-8-5-9(2)12(10(6-8)13(19)20)16-14(21)15-7-11(18)17(3)4/h5-6H,7H2,1-4H3,(H,19,20)(H2,15,16,21).
What are the key properties of 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3,5-dimethylbenzoic acid?
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3,5-dimethylbenzoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.21, 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]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 63112474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).