methyl 4-[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]piperazine-1-carboxylate

C13H20N4O3 — CID 108820514

IUPACmethyl 4-[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]piperazine-1-carboxylate
SMILESCCCNC(=O)/C(C#N)=C\N1CCN(C(=O)OC)CC1
InChIInChI=1S/C13H20N4O3/c1-3-4-15-12(18)11(9-14)10-16-5-7-17(8-6-16)13(19)20-2/h10H,3-8H2,1-2H3,(H,15,18)/b11-10-
InChIKeyULPFQERRGJKQJY-KHPPLWFESA-N
MW280.33 g/mol
LogP0.30
Rot. Bonds4

About methyl 4-[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]piperazine-1-carboxylate

methyl 4-[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]piperazine-1-carboxylate (PubChem CID 108820514) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is methyl 4-[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]piperazine-1-carboxylate
PubChem CID108820514
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Namemethyl 4-[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]piperazine-1-carboxylate
SMILESCCCNC(=O)/C(C#N)=C\N1CCN(C(=O)OC)CC1
InChIInChI=1S/C13H20N4O3/c1-3-4-15-12(18)11(9-14)10-16-5-7-17(8-6-16)13(19)20-2/h10H,3-8H2,1-2H3,(H,15,18)/b11-10-
InChIKeyULPFQERRGJKQJY-KHPPLWFESA-N
XLogP0.30
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108837252
tert-butyl 4-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108833913
2-cyano-3-morpholin-4-yl-N-propylprop-2-enamide
CID 71946765
tert-butyl 4-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108854723
(Z)-N-butyl-2-cyano-3-pyrrolidin-1-ylprop-2-enamide
CID 108833701
methyl 4-[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]piperazine-1-carboxylate
CID 108839490
1-[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]piperidine-4-carboxamide
CID 108820431
methyl 4-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108841342
(Z)-3-(azepan-1-yl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833330
(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-propylprop-2-enamide
CID 108820196
ethyl 4-[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108836454
methyl 4-[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108827598

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]piperazine-1-carboxylate (CID 108820514) is methyl 4-[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]piperazine-1-carboxylate is CCCNC(=O)/C(C#N)=C\N1CCN(C(=O)OC)CC1.
What is the InChIKey of methyl 4-[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]piperazine-1-carboxylate?
The InChIKey is ULPFQERRGJKQJY-KHPPLWFESA-N. The full InChI is InChI=1S/C13H20N4O3/c1-3-4-15-12(18)11(9-14)10-16-5-7-17(8-6-16)13(19)20-2/h10H,3-8H2,1-2H3,(H,15,18)/b11-10-.
What are the key properties of methyl 4-[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]piperazine-1-carboxylate?
methyl 4-[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]piperazine-1-carboxylate has a molecular weight of 280.33 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 108820514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).