(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(4-phenoxyphenyl)prop-2-enamide

C26H25N3O4 — CID 108849599

IUPAC(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(4-phenoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C(C)N/C=C(/C#N)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OC
InChIInChI=1S/C26H25N3O4/c1-18(19-9-14-24(31-2)25(15-19)32-3)28-17-20(16-27)26(30)29-21-10-12-23(13-11-21)33-22-7-5-4-6-8-22/h4-15,17-18,28H,1-3H3,(H,29,30)/b20-17-
InChIKeyBYHUXQPZUBBALN-JZJYNLBNSA-N
MW443.50 g/mol
LogP5.19
Rot. Bonds9

About (Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(4-phenoxyphenyl)prop-2-enamide

(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(4-phenoxyphenyl)prop-2-enamide (PubChem CID 108849599) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(4-phenoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(4-phenoxyphenyl)prop-2-enamide
PubChem CID108849599
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(4-phenoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C(C)N/C=C(/C#N)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OC
InChIInChI=1S/C26H25N3O4/c1-18(19-9-14-24(31-2)25(15-19)32-3)28-17-20(16-27)26(30)29-21-10-12-23(13-11-21)33-22-7-5-4-6-8-22/h4-15,17-18,28H,1-3H3,(H,29,30)/b20-17-
InChIKeyBYHUXQPZUBBALN-JZJYNLBNSA-N
XLogP5.19
TPSA92.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-3-(3,4-dimethoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849513
N'-[1-(3,4-dimethoxyphenyl)ethyl]-N-(4-phenoxyphenyl)oxamide
CID 108510015
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108827319
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide
CID 108828442
(Z)-2-cyano-3-(4-phenoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849606
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838837
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide
CID 108849972
(Z)-2-cyano-N-(4-methylphenyl)-3-(1-phenylethylamino)prop-2-enamide
CID 108817232
(Z)-2-cyano-N-(2-methoxyphenyl)-3-(1-phenylethylamino)prop-2-enamide
CID 108820961
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848480
2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108828433
(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849614

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(4-phenoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(4-phenoxyphenyl)prop-2-enamide (CID 108849599) is (Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(4-phenoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(4-phenoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(4-phenoxyphenyl)prop-2-enamide is COc1ccc(C(C)N/C=C(/C#N)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OC.
What is the InChIKey of (Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(4-phenoxyphenyl)prop-2-enamide?
The InChIKey is BYHUXQPZUBBALN-JZJYNLBNSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-18(19-9-14-24(31-2)25(15-19)32-3)28-17-20(16-27)26(30)29-21-10-12-23(13-11-21)33-22-7-5-4-6-8-22/h4-15,17-18,28H,1-3H3,(H,29,30)/b20-17-.
What are the key properties of (Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(4-phenoxyphenyl)prop-2-enamide?
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(4-phenoxyphenyl)prop-2-enamide has a molecular weight of 443.50 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(4-phenoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108849599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).