(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide

C22H24N2O3 — CID 2402235

IUPAC(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
SMILESCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2C)cc1OC
InChIInChI=1S/C22H24N2O3/c1-4-5-12-27-20-11-10-17(14-21(20)26-3)13-18(15-23)22(25)24-19-9-7-6-8-16(19)2/h6-11,13-14H,4-5,12H2,1-3H3,(H,24,25)/b18-13+
InChIKeyQJJXSOIRRKFBIM-QGOAFFKASA-N
MW364.45 g/mol
LogP4.73
Rot. Bonds8

About (E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide

(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide (PubChem CID 2402235) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is (E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
PubChem CID2402235
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
SMILESCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2C)cc1OC
InChIInChI=1S/C22H24N2O3/c1-4-5-12-27-20-11-10-17(14-21(20)26-3)13-18(15-23)22(25)24-19-9-7-6-8-16(19)2/h6-11,13-14H,4-5,12H2,1-3H3,(H,24,25)/b18-13+
InChIKeyQJJXSOIRRKFBIM-QGOAFFKASA-N
XLogP4.73
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 2130612
ethyl 2-[[(Z)-3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2130624
2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 19172260
2-cyano-N-(2,3-dichlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4504067
(E)-2-cyano-N-(2-methylphenyl)-3-(4-pentoxyphenyl)prop-2-enamide
CID 7966917
(E)-2-cyano-N-(4-ethoxyphenyl)-3-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126263442
(Z)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2130654
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 2130604
(Z)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 19183683
ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2344110
2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 76878218
(E)-2-cyano-N-(2,6-diethylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19174091

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide (CID 2402235) is (E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide is CCCCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2C)cc1OC.
What is the InChIKey of (E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide?
The InChIKey is QJJXSOIRRKFBIM-QGOAFFKASA-N. The full InChI is InChI=1S/C22H24N2O3/c1-4-5-12-27-20-11-10-17(14-21(20)26-3)13-18(15-23)22(25)24-19-9-7-6-8-16(19)2/h6-11,13-14H,4-5,12H2,1-3H3,(H,24,25)/b18-13+.
What are the key properties of (E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide?
(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide has a molecular weight of 364.45 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 2402235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).