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

C22H26N4O2 — CID 108847963

IUPAC(Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
SMILESCCOc1ccc(C)cc1C(C)NC(=O)/C(C#N)=C\Nc1cc(C)ccc1N
InChIInChI=1S/C22H26N4O2/c1-5-28-21-9-7-14(2)10-18(21)16(4)26-22(27)17(12-23)13-25-20-11-15(3)6-8-19(20)24/h6-11,13,16,25H,5,24H2,1-4H3,(H,26,27)/b17-13-
InChIKeyPKAXCOCQEJCUQL-LGMDPLHJSA-N
MW378.48 g/mol
LogP3.98
Rot. Bonds7

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

(Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide (PubChem CID 108847963) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
PubChem CID108847963
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name(Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
SMILESCCOc1ccc(C)cc1C(C)NC(=O)/C(C#N)=C\Nc1cc(C)ccc1N
InChIInChI=1S/C22H26N4O2/c1-5-28-21-9-7-14(2)10-18(21)16(4)26-22(27)17(12-23)13-25-20-11-15(3)6-8-19(20)24/h6-11,13,16,25H,5,24H2,1-4H3,(H,26,27)/b17-13-
InChIKeyPKAXCOCQEJCUQL-LGMDPLHJSA-N
XLogP3.98
TPSA100.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-(2-methylanilino)prop-2-enamide
CID 108847665
(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-butan-2-ylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847956
2-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108847730
(Z)-2-cyano-3-(cyclopropylamino)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847917
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)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847217
(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
2-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845498

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide (CID 108847963) is (Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide is CCOc1ccc(C)cc1C(C)NC(=O)/C(C#N)=C\Nc1cc(C)ccc1N.
What is the InChIKey of (Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide?
The InChIKey is PKAXCOCQEJCUQL-LGMDPLHJSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-5-28-21-9-7-14(2)10-18(21)16(4)26-22(27)17(12-23)13-25-20-11-15(3)6-8-19(20)24/h6-11,13,16,25H,5,24H2,1-4H3,(H,26,27)/b17-13-.
What are the key properties of (Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide?
(Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide has a molecular weight of 378.48 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108847963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).