(2Z)-3-(2-amino-5-methylanilino)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile

C21H23N3O2 — CID 6243974

IUPAC(2Z)-3-(2-amino-5-methylanilino)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile
SMILESC=C(Nc1cc(C)ccc1N)/C(C#N)=C/c1ccc(OCC)c(OC)c1
InChIInChI=1S/C21H23N3O2/c1-5-26-20-9-7-16(12-21(20)25-4)11-17(13-22)15(3)24-19-10-14(2)6-8-18(19)23/h6-12,24H,3,5,23H2,1-2,4H3/b17-11+
InChIKeySTZXBOFRRRFWMF-GZTJUZNOSA-N
MW349.43 g/mol
LogP4.52
Rot. Bonds7

About (2Z)-3-(2-amino-5-methylanilino)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile

(2Z)-3-(2-amino-5-methylanilino)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile (PubChem CID 6243974) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (2Z)-3-(2-amino-5-methylanilino)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile.

Molecular Properties

Compound Name(2Z)-3-(2-amino-5-methylanilino)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile
PubChem CID6243974
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(2Z)-3-(2-amino-5-methylanilino)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile
SMILESC=C(Nc1cc(C)ccc1N)/C(C#N)=C/c1ccc(OCC)c(OC)c1
InChIInChI=1S/C21H23N3O2/c1-5-26-20-9-7-16(12-21(20)25-4)11-17(13-22)15(3)24-19-10-14(2)6-8-18(19)23/h6-12,24H,3,5,23H2,1-2,4H3/b17-11+
InChIKeySTZXBOFRRRFWMF-GZTJUZNOSA-N
XLogP4.52
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.52
H-Bond Donors ≤ 52
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z)-3-(2-aminoanilino)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile
CID 6046683
ethyl 2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate
CID 1120225
(E)-2-cyano-N-(3,5-dimethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172831
2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoic acid
CID 2793668
2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 4533671
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954721
(E)-2-cyano-N-(2,5-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172841
(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 7783960
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 7763551
2-[[(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 19172858
2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide
CID 75895568
(E)-N-(2-chloro-4,6-dimethylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19174205

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(2-amino-5-methylanilino)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile?
The IUPAC name of (2Z)-3-(2-amino-5-methylanilino)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile (CID 6243974) is (2Z)-3-(2-amino-5-methylanilino)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile.
What is the SMILES notation for (2Z)-3-(2-amino-5-methylanilino)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile?
The canonical SMILES for (2Z)-3-(2-amino-5-methylanilino)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile is C=C(Nc1cc(C)ccc1N)/C(C#N)=C/c1ccc(OCC)c(OC)c1.
What is the InChIKey of (2Z)-3-(2-amino-5-methylanilino)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile?
The InChIKey is STZXBOFRRRFWMF-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-5-26-20-9-7-16(12-21(20)25-4)11-17(13-22)15(3)24-19-10-14(2)6-8-18(19)23/h6-12,24H,3,5,23H2,1-2,4H3/b17-11+.
What are the key properties of (2Z)-3-(2-amino-5-methylanilino)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile?
(2Z)-3-(2-amino-5-methylanilino)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile has a molecular weight of 349.43 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-(2-amino-5-methylanilino)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile is sourced from PubChem (CID 6243974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).