(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)prop-2-enamide

C20H28N4O2 — CID 108847774

IUPAC(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)prop-2-enamide
SMILESCCOc1ccc(C)cc1C(C)NC(=O)/C(C#N)=C\N1CCN(C)CC1
InChIInChI=1S/C20H28N4O2/c1-5-26-19-7-6-15(2)12-18(19)16(3)22-20(25)17(13-21)14-24-10-8-23(4)9-11-24/h6-7,12,14,16H,5,8-11H2,1-4H3,(H,22,25)/b17-14-
InChIKeyMGBSRBIDSSSDBA-VKAVYKQESA-N
MW356.47 g/mol
LogP2.23
Rot. Bonds6

About (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)prop-2-enamide

(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)prop-2-enamide (PubChem CID 108847774) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)prop-2-enamide
PubChem CID108847774
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)prop-2-enamide
SMILESCCOc1ccc(C)cc1C(C)NC(=O)/C(C#N)=C\N1CCN(C)CC1
InChIInChI=1S/C20H28N4O2/c1-5-26-19-7-6-15(2)12-18(19)16(3)22-20(25)17(13-21)14-24-10-8-23(4)9-11-24/h6-7,12,14,16H,5,8-11H2,1-4H3,(H,22,25)/b17-14-
InChIKeyMGBSRBIDSSSDBA-VKAVYKQESA-N
XLogP2.23
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.23
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'}

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Related Compounds

(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enamide
CID 108847711
N-[1-(2-ethoxy-5-methylphenyl)ethyl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide
CID 108510494
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(2-methylanilino)prop-2-enamide
CID 108847665
(Z)-2-cyano-3-(cyclopropylamino)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847917
(Z)-3-(2-chloroanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847673
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108847799
(Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847963
2-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108847730
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847956
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide
CID 108847739
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[1-(4-ethylphenyl)ethylamino]prop-2-enamide
CID 108847738
methyl 4-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate
CID 108847867

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)prop-2-enamide (CID 108847774) is (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)prop-2-enamide is CCOc1ccc(C)cc1C(C)NC(=O)/C(C#N)=C\N1CCN(C)CC1.
What is the InChIKey of (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)prop-2-enamide?
The InChIKey is MGBSRBIDSSSDBA-VKAVYKQESA-N. The full InChI is InChI=1S/C20H28N4O2/c1-5-26-19-7-6-15(2)12-18(19)16(3)22-20(25)17(13-21)14-24-10-8-23(4)9-11-24/h6-7,12,14,16H,5,8-11H2,1-4H3,(H,22,25)/b17-14-.
What are the key properties of (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)prop-2-enamide?
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)prop-2-enamide has a molecular weight of 356.47 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)prop-2-enamide is sourced from PubChem (CID 108847774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).