ethyl 4-[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate

C23H34N4O3 — CID 108842744

IUPACethyl 4-[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C=C(/C#N)C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C23H34N4O3/c1-3-30-22(29)27-6-4-26(5-7-27)15-20(14-24)21(28)25-16(2)23-11-17-8-18(12-23)10-19(9-17)13-23/h15-19H,3-13H2,1-2H3,(H,25,28)/b20-15-
InChIKeyZVNQSGBUIRGKCE-HKWRFOASSA-N
MW414.55 g/mol
LogP2.89
Rot. Bonds5

About ethyl 4-[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate

ethyl 4-[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate (PubChem CID 108842744) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is ethyl 4-[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
PubChem CID108842744
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Nameethyl 4-[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C=C(/C#N)C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C23H34N4O3/c1-3-30-22(29)27-6-4-26(5-7-27)15-20(14-24)21(28)25-16(2)23-11-17-8-18(12-23)10-19(9-17)13-23/h15-19H,3-13H2,1-2H3,(H,25,28)/b20-15-
InChIKeyZVNQSGBUIRGKCE-HKWRFOASSA-N
XLogP2.89
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.89
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 ethyl 4-[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-morpholin-4-ylprop-2-enamide
CID 108842507
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[4-(furan-2-carbonyl)piperazin-1-yl]prop-2-enamide
CID 108842741
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108842752
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide
CID 108842604
(Z)-N-[1-(1-adamantyl)ethyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide
CID 108842743
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(dipropylamino)prop-2-enamide
CID 108842655
ethyl 4-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108847216
methyl 2-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate
CID 108842756
ethyl 4-[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108817479
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methoxyethylamino)prop-2-enamide
CID 108842479
ethyl 4-(2,2-dicyanoethenyl)piperazine-1-carboxylate
CID 110190559
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2,6-diethylanilino)prop-2-enamide
CID 108842522

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate (CID 108842744) is ethyl 4-[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C=C(/C#N)C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of ethyl 4-[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The InChIKey is ZVNQSGBUIRGKCE-HKWRFOASSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-3-30-22(29)27-6-4-26(5-7-27)15-20(14-24)21(28)25-16(2)23-11-17-8-18(12-23)10-19(9-17)13-23/h15-19H,3-13H2,1-2H3,(H,25,28)/b20-15-.
What are the key properties of ethyl 4-[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate?
ethyl 4-[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate has a molecular weight of 414.55 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 108842744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).