[2-(cyclopropylamino)-2-oxoethyl] 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate

C17H19N3O3 — CID 3954091

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCN(C)c1ccc(C=C(C#N)C(=O)OCC(=O)NC2CC2)cc1
InChIInChI=1S/C17H19N3O3/c1-20(2)15-7-3-12(4-8-15)9-13(10-18)17(22)23-11-16(21)19-14-5-6-14/h3-4,7-9,14H,5-6,11H2,1-2H3,(H,19,21)
InChIKeyXGZQUJDJQYURAY-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.48
Rot. Bonds6

About [2-(cyclopropylamino)-2-oxoethyl] 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate

[2-(cyclopropylamino)-2-oxoethyl] 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate (PubChem CID 3954091) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
PubChem CID3954091
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCN(C)c1ccc(C=C(C#N)C(=O)OCC(=O)NC2CC2)cc1
InChIInChI=1S/C17H19N3O3/c1-20(2)15-7-3-12(4-8-15)9-13(10-18)17(22)23-11-16(21)19-14-5-6-14/h3-4,7-9,14H,5-6,11H2,1-2H3,(H,19,21)
InChIKeyXGZQUJDJQYURAY-UHFFFAOYSA-N
XLogP1.48
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 3403635
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990555
[2-(cyclopentylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2516634
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7406287
[2-(benzylamino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 2531262
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7488682
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 8809191
[2-(2-ethylanilino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990594
phenacyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 8809122
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990582
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990634
[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 47015829

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate (CID 3954091) is [2-(cyclopropylamino)-2-oxoethyl] 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate is CN(C)c1ccc(C=C(C#N)C(=O)OCC(=O)NC2CC2)cc1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The InChIKey is XGZQUJDJQYURAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-20(2)15-7-3-12(4-8-15)9-13(10-18)17(22)23-11-16(21)19-14-5-6-14/h3-4,7-9,14H,5-6,11H2,1-2H3,(H,19,21).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
[2-(cyclopropylamino)-2-oxoethyl] 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate has a molecular weight of 313.36 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 3954091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).