ethyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]acetate

C15H24N4O3 — CID 108838703

IUPACethyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]acetate
SMILESCCOC(=O)CN/C=C(/C#N)C(=O)N(C)C1CCN(C)CC1
InChIInChI=1S/C15H24N4O3/c1-4-22-14(20)11-17-10-12(9-16)15(21)19(3)13-5-7-18(2)8-6-13/h10,13,17H,4-8,11H2,1-3H3/b12-10-
InChIKeyWAPMULJYXOZHCV-BENRWUELSA-N
MW308.38 g/mol
LogP0.10
Rot. Bonds6

About ethyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]acetate

ethyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]acetate (PubChem CID 108838703) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is ethyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]acetate
PubChem CID108838703
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Nameethyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]acetate
SMILESCCOC(=O)CN/C=C(/C#N)C(=O)N(C)C1CCN(C)CC1
InChIInChI=1S/C15H24N4O3/c1-4-22-14(20)11-17-10-12(9-16)15(21)19(3)13-5-7-18(2)8-6-13/h10,13,17H,4-8,11H2,1-3H3/b12-10-
InChIKeyWAPMULJYXOZHCV-BENRWUELSA-N
XLogP0.10
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]acetate 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

(Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838619
ethyl 3-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]propanoate
CID 108830528
(Z)-2-cyano-N-methyl-3-[2-(2-methylphenyl)ethylamino]-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838717
(Z)-2-cyano-N-methyl-3-[(3-methylphenyl)methylamino]-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838711
(Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838648
ethyl 3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxopropanoate
CID 110465418
(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838657
(Z)-2-cyano-N-cyclohexyl-3-(2,2-diethoxyethylamino)-N-methylprop-2-enamide
CID 108830565
(Z)-2-cyano-N-cyclohexyl-N-methyl-3-(propylamino)prop-2-enamide
CID 108830218
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838449
(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838679
(Z)-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-enamide
CID 108838681

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]acetate?
The IUPAC name of ethyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]acetate (CID 108838703) is ethyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]acetate is CCOC(=O)CN/C=C(/C#N)C(=O)N(C)C1CCN(C)CC1.
What is the InChIKey of ethyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]acetate?
The InChIKey is WAPMULJYXOZHCV-BENRWUELSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-4-22-14(20)11-17-10-12(9-16)15(21)19(3)13-5-7-18(2)8-6-13/h10,13,17H,4-8,11H2,1-3H3/b12-10-.
What are the key properties of ethyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]acetate?
ethyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]acetate has a molecular weight of 308.38 g/mol, XLogP of 0.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]acetate is sourced from PubChem (CID 108838703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).