2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid

C13H18N2O3 — CID 55037894

IUPAC2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
SMILESCC(C)NC(=O)CN(C)c1ccccc1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-9(2)14-12(16)8-15(3)11-7-5-4-6-10(11)13(17)18/h4-7,9H,8H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyDMZAMAJOYUEBJF-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.35
Rot. Bonds5

About 2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid

2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid (PubChem CID 55037894) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
PubChem CID55037894
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
SMILESCC(C)NC(=O)CN(C)c1ccccc1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-9(2)14-12(16)8-15(3)11-7-5-4-6-10(11)13(17)18/h4-7,9H,8H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyDMZAMAJOYUEBJF-UHFFFAOYSA-N
XLogP1.35
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enoic acid
CID 76912082
2-(2-amino-N,3-dimethylanilino)-N-propan-2-ylacetamide
CID 114041230
2-amino-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
CID 115545429
methyl 2-[[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-methylamino]benzoate
CID 60696764
2-[methyl(3-methylbutyl)amino]benzoic acid
CID 61428885
2-[benzyl(methyl)amino]-N-propan-2-ylacetamide
CID 54808895
2-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyridine-3-carboxylic acid
CID 114198494
methyl 2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate
CID 62626101
3-chloro-4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
CID 81151891
2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]benzoic acid
CID 43567862
2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]pyridine-3-carboxylic acid
CID 63615578
2-(2-amino-N-methyl-3-methylsulfonylanilino)-N-propan-2-ylacetamide
CID 82002404

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid?
The IUPAC name of 2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid (CID 55037894) is 2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid?
The canonical SMILES for 2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid is CC(C)NC(=O)CN(C)c1ccccc1C(=O)O.
What is the InChIKey of 2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid?
The InChIKey is DMZAMAJOYUEBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(2)14-12(16)8-15(3)11-7-5-4-6-10(11)13(17)18/h4-7,9H,8H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid?
2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid is sourced from PubChem (CID 55037894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).