3-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]phenyl]prop-2-enoic acid

C15H18N2O3 — CID 76912209

IUPAC3-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]phenyl]prop-2-enoic acid
SMILESCN(CC(=O)NC1CC1)c1ccccc1C=CC(=O)O
InChIInChI=1S/C15H18N2O3/c1-17(10-14(18)16-12-7-8-12)13-5-3-2-4-11(13)6-9-15(19)20/h2-6,9,12H,7-8,10H2,1H3,(H,16,18)(H,19,20)
InChIKeyXKNIFOZUCOSIFL-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.50
Rot. Bonds6

About 3-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]phenyl]prop-2-enoic acid

3-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]phenyl]prop-2-enoic acid (PubChem CID 76912209) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]phenyl]prop-2-enoic acid
PubChem CID76912209
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]phenyl]prop-2-enoic acid
SMILESCN(CC(=O)NC1CC1)c1ccccc1C=CC(=O)O
InChIInChI=1S/C15H18N2O3/c1-17(10-14(18)16-12-7-8-12)13-5-3-2-4-11(13)6-9-15(19)20/h2-6,9,12H,7-8,10H2,1H3,(H,16,18)(H,19,20)
InChIKeyXKNIFOZUCOSIFL-UHFFFAOYSA-N
XLogP1.50
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-2-[2-[(1S)-1-hydroxyethyl]-N-methylanilino]acetamide
CID 78940669
(E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid
CID 43265191
2-chloro-6-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]benzoic acid
CID 55002718
3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid
CID 79896599
(E)-N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-3-phenylbut-2-enamide
CID 94193069
N-cyclopropyl-2-(4-formyl-N,3-dimethylanilino)acetamide
CID 62135938
(E)-3-[5-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid
CID 114061884
2-(5-amino-N,2-dimethylanilino)-N-cyclopropylacetamide
CID 62588683
N-cyclopropyl-2-[4-(hydroxymethyl)-N,2-dimethylanilino]acetamide
CID 62122234
N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-2-(N-methylanilino)benzamide
CID 78883691
3-[4-[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690456
2-[acetyl(1-phenylethyl)amino]-N-cyclopropylacetamide
CID 113161940

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]phenyl]prop-2-enoic acid (CID 76912209) is 3-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]phenyl]prop-2-enoic acid is CN(CC(=O)NC1CC1)c1ccccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]phenyl]prop-2-enoic acid?
The InChIKey is XKNIFOZUCOSIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-17(10-14(18)16-12-7-8-12)13-5-3-2-4-11(13)6-9-15(19)20/h2-6,9,12H,7-8,10H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 3-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]phenyl]prop-2-enoic acid?
3-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]phenyl]prop-2-enoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76912209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).