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

C22H25N3O2 — CID 108847665

IUPAC(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(2-methylanilino)prop-2-enamide
SMILESCCOc1ccc(C)cc1C(C)NC(=O)/C(C#N)=C\Nc1ccccc1C
InChIInChI=1S/C22H25N3O2/c1-5-27-21-11-10-15(2)12-19(21)17(4)25-22(26)18(13-23)14-24-20-9-7-6-8-16(20)3/h6-12,14,17,24H,5H2,1-4H3,(H,25,26)/b18-14-
InChIKeyBEJKLKSYTYHPGA-JXAWBTAJSA-N
MW363.46 g/mol
LogP4.40
Rot. Bonds7

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

(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(2-methylanilino)prop-2-enamide (PubChem CID 108847665) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(2-methylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(2-methylanilino)prop-2-enamide
PubChem CID108847665
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(2-methylanilino)prop-2-enamide
SMILESCCOc1ccc(C)cc1C(C)NC(=O)/C(C#N)=C\Nc1ccccc1C
InChIInChI=1S/C22H25N3O2/c1-5-27-21-11-10-15(2)12-19(21)17(4)25-22(26)18(13-23)14-24-20-9-7-6-8-16(20)3/h6-12,14,17,24H,5H2,1-4H3,(H,25,26)/b18-14-
InChIKeyBEJKLKSYTYHPGA-JXAWBTAJSA-N
XLogP4.40
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-3-(2-chloroanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847673
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847956
(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-N-(2-methylphenyl)prop-2-enamide
CID 108821355
(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
(Z)-2-cyano-3-(cyclopropylamino)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847917
2-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108847730
methyl 4-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate
CID 108847867
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(furan-2-ylmethylamino)prop-2-enamide
CID 108847778
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[1-(4-ethylphenyl)ethylamino]prop-2-enamide
CID 108847738
(Z)-2-cyano-3-[3-(dimethylamino)propylamino]-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847834
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[(2-methylcyclohexyl)amino]prop-2-enamide
CID 108847836

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(2-methylanilino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(2-methylanilino)prop-2-enamide (CID 108847665) is (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(2-methylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(2-methylanilino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(2-methylanilino)prop-2-enamide is CCOc1ccc(C)cc1C(C)NC(=O)/C(C#N)=C\Nc1ccccc1C.
What is the InChIKey of (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(2-methylanilino)prop-2-enamide?
The InChIKey is BEJKLKSYTYHPGA-JXAWBTAJSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-5-27-21-11-10-15(2)12-19(21)17(4)25-22(26)18(13-23)14-24-20-9-7-6-8-16(20)3/h6-12,14,17,24H,5H2,1-4H3,(H,25,26)/b18-14-.
What are the key properties of (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(2-methylanilino)prop-2-enamide?
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(2-methylanilino)prop-2-enamide has a molecular weight of 363.46 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(2-methylanilino)prop-2-enamide is sourced from PubChem (CID 108847665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).