methyl 4-[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate

C17H28N4O4 — CID 108837252

IUPACmethyl 4-[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
SMILESCCCCOCCCNC(=O)/C(C#N)=C\N1CCN(C(=O)OC)CC1
InChIInChI=1S/C17H28N4O4/c1-3-4-11-25-12-5-6-19-16(22)15(13-18)14-20-7-9-21(10-8-20)17(23)24-2/h14H,3-12H2,1-2H3,(H,19,22)/b15-14-
InChIKeyVBEQENHUJLTZRO-PFONDFGASA-N
MW352.44 g/mol
LogP1.10
Rot. Bonds9

About methyl 4-[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate

methyl 4-[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate (PubChem CID 108837252) has the molecular formula C17H28N4O4 and a molecular weight of 352.44 g/mol. Its IUPAC name is methyl 4-[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
PubChem CID108837252
Molecular FormulaC17H28N4O4
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC Namemethyl 4-[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
SMILESCCCCOCCCNC(=O)/C(C#N)=C\N1CCN(C(=O)OC)CC1
InChIInChI=1S/C17H28N4O4/c1-3-4-11-25-12-5-6-19-16(22)15(13-18)14-20-7-9-21(10-8-20)17(23)24-2/h14H,3-12H2,1-2H3,(H,19,22)/b15-14-
InChIKeyVBEQENHUJLTZRO-PFONDFGASA-N
XLogP1.10
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]piperazine-1-carboxylate
CID 108820514
(Z)-N-(3-butoxypropyl)-2-cyano-3-piperazin-1-ylprop-2-enamide
CID 108836899
(Z)-N-(3-butoxypropyl)-2-cyano-3-morpholin-4-ylprop-2-enamide
CID 108836963
(Z)-N-(3-butoxypropyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108837249
tert-butyl 4-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108833913
(Z)-N-butyl-2-cyano-3-pyrrolidin-1-ylprop-2-enamide
CID 108833701
(Z)-N-(3-butoxypropyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide
CID 108837251
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108834207
1-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108833594
(Z)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 108836683
1-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 98429495
methyl 4-[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]piperazine-1-carboxylate
CID 108839490

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate (CID 108837252) is methyl 4-[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate is CCCCOCCCNC(=O)/C(C#N)=C\N1CCN(C(=O)OC)CC1.
What is the InChIKey of methyl 4-[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The InChIKey is VBEQENHUJLTZRO-PFONDFGASA-N. The full InChI is InChI=1S/C17H28N4O4/c1-3-4-11-25-12-5-6-19-16(22)15(13-18)14-20-7-9-21(10-8-20)17(23)24-2/h14H,3-12H2,1-2H3,(H,19,22)/b15-14-.
What are the key properties of methyl 4-[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate?
methyl 4-[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate has a molecular weight of 352.44 g/mol, XLogP of 1.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 108837252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).