3-[[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]benzoic acid

C14H19N3O4 — CID 61198628

IUPAC3-[[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]benzoic acid
SMILESCN(C)C(=O)CN(C)C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C14H19N3O4/c1-16(2)12(18)9-17(3)14(21)15-8-10-5-4-6-11(7-10)13(19)20/h4-7H,8-9H2,1-3H3,(H,15,21)(H,19,20)
InChIKeyQBNQBKWWPCIMSS-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.61
Rot. Bonds5

About 3-[[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]benzoic acid

3-[[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]benzoic acid (PubChem CID 61198628) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-[[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]benzoic acid
PubChem CID61198628
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name3-[[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]benzoic acid
SMILESCN(C)C(=O)CN(C)C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C14H19N3O4/c1-16(2)12(18)9-17(3)14(21)15-8-10-5-4-6-11(7-10)13(19)20/h4-7H,8-9H2,1-3H3,(H,15,21)(H,19,20)
InChIKeyQBNQBKWWPCIMSS-UHFFFAOYSA-N
XLogP0.61
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid
CID 61199140
3-[[[furan-3-ylmethyl(methyl)carbamoyl]amino]methyl]benzoic acid
CID 61422425
3-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]benzoic acid
CID 43452633
3-[[[methyl(2-methylbutan-2-yl)carbamoyl]amino]methyl]benzoic acid
CID 63959710
3-[(butanoylamino)methyl]benzoic acid
CID 60895851
3-[[[(2-amino-2-oxoethyl)-ethylcarbamoyl]amino]methyl]benzoic acid
CID 103103578
3-[[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]methyl]benzoic acid
CID 61185595
3-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]benzoic acid
CID 136558257
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
3-[[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoic acid
CID 75415549
3-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]benzoic acid
CID 61202979

Frequently Asked Questions

What is the IUPAC name of 3-[[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]benzoic acid (CID 61198628) is 3-[[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]benzoic acid is CN(C)C(=O)CN(C)C(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]benzoic acid?
The InChIKey is QBNQBKWWPCIMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-16(2)12(18)9-17(3)14(21)15-8-10-5-4-6-11(7-10)13(19)20/h4-7H,8-9H2,1-3H3,(H,15,21)(H,19,20).
What are the key properties of 3-[[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]benzoic acid?
3-[[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]benzoic acid has a molecular weight of 293.32 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 61198628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).