2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid

C13H17N3O4 — CID 61465784

IUPAC2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
SMILESCC(NC(=O)Nc1ccccc1C(=O)O)C(=O)N(C)C
InChIInChI=1S/C13H17N3O4/c1-8(11(17)16(2)3)14-13(20)15-10-7-5-4-6-9(10)12(18)19/h4-8H,1-3H3,(H,18,19)(H2,14,15,20)
InChIKeyLWJJODKRICMQGG-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.98
Rot. Bonds4

About 2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid

2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid (PubChem CID 61465784) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
PubChem CID61465784
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
SMILESCC(NC(=O)Nc1ccccc1C(=O)O)C(=O)N(C)C
InChIInChI=1S/C13H17N3O4/c1-8(11(17)16(2)3)14-13(20)15-10-7-5-4-6-9(10)12(18)19/h4-8H,1-3H3,(H,18,19)(H2,14,15,20)
InChIKeyLWJJODKRICMQGG-UHFFFAOYSA-N
XLogP0.98
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 ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(dicyclopropylmethylcarbamoylamino)benzoic acid
CID 61480864
2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]benzoic acid
CID 106039159
1-(2-acetylphenyl)-3-propan-2-ylurea
CID 28738066
CID 170843062
CID 170843062
2-[(4-aminophenyl)carbamoylamino]-N,N-dimethylpropanamide
CID 54955307
(2S)-2-[[5-chloro-2-(dimethylamino)phenyl]carbamoylamino]-N,N-dimethylpropanamide
CID 99835829
N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-(propylamino)benzamide
CID 63107753
2-[[1-(methylamino)-1-oxopropan-2-yl]amino]benzoic acid
CID 62231703
2-(2-phenylsulfanylpropanoylamino)benzoic acid
CID 23990337
2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232672
2-(hex-5-yn-3-ylcarbamoylamino)benzoic acid
CID 113477999
2-[(2-chlorophenyl)carbamoylamino]propanoic acid
CID 3838662

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid?
The IUPAC name of 2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid (CID 61465784) is 2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid.
What is the SMILES notation for 2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid?
The canonical SMILES for 2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid is CC(NC(=O)Nc1ccccc1C(=O)O)C(=O)N(C)C.
What is the InChIKey of 2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid?
The InChIKey is LWJJODKRICMQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8(11(17)16(2)3)14-13(20)15-10-7-5-4-6-9(10)12(18)19/h4-8H,1-3H3,(H,18,19)(H2,14,15,20).
What are the key properties of 2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid?
2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid has a molecular weight of 279.30 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 61465784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).