2-[2-[methyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]ethyl]benzoic acid

C16H20N2O3 — CID 104548683

IUPAC2-[2-[methyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]ethyl]benzoic acid
SMILESC#CCNC(=O)C(C)N(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C16H20N2O3/c1-4-10-17-15(19)12(2)18(3)11-9-13-7-5-6-8-14(13)16(20)21/h1,5-8,12H,9-11H2,2-3H3,(H,17,19)(H,20,21)
InChIKeyVSJNRDOAFANLRB-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.00
Rot. Bonds7

About 2-[2-[methyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]ethyl]benzoic acid

2-[2-[methyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]ethyl]benzoic acid (PubChem CID 104548683) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[2-[methyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[methyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]ethyl]benzoic acid
PubChem CID104548683
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[2-[methyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]ethyl]benzoic acid
SMILESC#CCNC(=O)C(C)N(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C16H20N2O3/c1-4-10-17-15(19)12(2)18(3)11-9-13-7-5-6-8-14(13)16(20)21/h1,5-8,12H,9-11H2,2-3H3,(H,17,19)(H,20,21)
InChIKeyVSJNRDOAFANLRB-UHFFFAOYSA-N
XLogP1.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[1-(cyclopropylamino)-1-oxopropan-2-yl]-methylamino]ethyl]benzoic acid
CID 104548746
2-[2-[but-3-en-2-yl(methyl)amino]ethyl]benzoic acid
CID 104548719
2-[2-[methyl(4-methylpentan-2-yl)amino]ethyl]benzoic acid
CID 113425742
2-[2-[1-(furan-2-yl)ethyl-methylamino]ethyl]benzoic acid
CID 104548988
2-[2-[(1-amino-1-oxobutan-2-yl)-methylamino]ethyl]benzoic acid
CID 113425715
2-[2-[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]ethyl]benzoic acid
CID 104548635
2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid
CID 104548321
2-[2-[methyl-[2-(propan-2-ylamino)acetyl]amino]ethyl]benzoic acid
CID 104548309
2-[2-[methyl(propyl)amino]ethyl]benzoic acid
CID 104548831
2-[2-[(2-amino-3-methylbutanoyl)-methylamino]ethyl]benzoic acid
CID 104548293
2-[2-[2-(dimethylamino)ethylcarbamoyl-methylamino]ethyl]benzoic acid
CID 104548567
2-[(4-bromophenyl)methyl-methylamino]-N-prop-2-ynylpropanamide
CID 47145310

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[methyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]ethyl]benzoic acid (CID 104548683) is 2-[2-[methyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[methyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[methyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]ethyl]benzoic acid is C#CCNC(=O)C(C)N(C)CCc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[methyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]ethyl]benzoic acid?
The InChIKey is VSJNRDOAFANLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-4-10-17-15(19)12(2)18(3)11-9-13-7-5-6-8-14(13)16(20)21/h1,5-8,12H,9-11H2,2-3H3,(H,17,19)(H,20,21).
What are the key properties of 2-[2-[methyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]ethyl]benzoic acid?
2-[2-[methyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]ethyl]benzoic acid has a molecular weight of 288.35 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]ethyl]benzoic acid is sourced from PubChem (CID 104548683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).