(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide

C22H25N3O2 — CID 108840704

IUPAC(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCCc1ccc(C(C)N/C=C(/C#N)C(=O)NCc2ccc(OC)cc2)cc1
InChIInChI=1S/C22H25N3O2/c1-4-17-5-9-19(10-6-17)16(2)24-15-20(13-23)22(26)25-14-18-7-11-21(27-3)12-8-18/h5-12,15-16,24H,4,14H2,1-3H3,(H,25,26)/b20-15-
InChIKeyVHYKFANNPZTGDG-HKWRFOASSA-N
MW363.46 g/mol
LogP3.63
Rot. Bonds8

About (Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide

(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 108840704) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
PubChem CID108840704
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCCc1ccc(C(C)N/C=C(/C#N)C(=O)NCc2ccc(OC)cc2)cc1
InChIInChI=1S/C22H25N3O2/c1-4-17-5-9-19(10-6-17)16(2)24-15-20(13-23)22(26)25-14-18-7-11-21(27-3)12-8-18/h5-12,15-16,24H,4,14H2,1-3H3,(H,25,26)/b20-15-
InChIKeyVHYKFANNPZTGDG-HKWRFOASSA-N
XLogP3.63
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.63
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

3-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid
CID 108817625
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848480
(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108820984
6-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845124
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838837
(Z)-2-cyano-3-(2-hydroxyethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840827
methyl 2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]prop-2-enoyl]amino]benzoate
CID 108851468
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108827319
(Z)-2-cyano-3-(cycloheptylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840865
(Z)-2-cyano-3-(2-hydroxyanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840720
(Z)-2-cyano-3-(1-hydroxybutan-2-ylamino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847476
(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-N-(2-methylphenyl)prop-2-enamide
CID 108821357

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide (CID 108840704) is (Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide is CCc1ccc(C(C)N/C=C(/C#N)C(=O)NCc2ccc(OC)cc2)cc1.
What is the InChIKey of (Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The InChIKey is VHYKFANNPZTGDG-HKWRFOASSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-4-17-5-9-19(10-6-17)16(2)24-15-20(13-23)22(26)25-14-18-7-11-21(27-3)12-8-18/h5-12,15-16,24H,4,14H2,1-3H3,(H,25,26)/b20-15-.
What are the key properties of (Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 363.46 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 108840704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).