(E)-2-cyano-3-[4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]-N-(2-methylphenyl)prop-2-enamide

C24H27N3O4 — CID 7911766

IUPAC(E)-2-cyano-3-[4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]-N-(2-methylphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2C)ccc1O[C@H](C)C(=O)N(C)C
InChIInChI=1S/C24H27N3O4/c1-6-30-22-14-18(11-12-21(22)31-17(3)24(29)27(4)5)13-19(15-25)23(28)26-20-10-8-7-9-16(20)2/h7-14,17H,6H2,1-5H3,(H,26,28)/b19-13+/t17-/m1/s1
InChIKeyKBFJOJLDQMABRC-HNMKQIAWSA-N
MW421.50 g/mol
LogP3.79
Rot. Bonds8

About (E)-2-cyano-3-[4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]-N-(2-methylphenyl)prop-2-enamide

(E)-2-cyano-3-[4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]-N-(2-methylphenyl)prop-2-enamide (PubChem CID 7911766) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]-N-(2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]-N-(2-methylphenyl)prop-2-enamide
PubChem CID7911766
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name(E)-2-cyano-3-[4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]-N-(2-methylphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2C)ccc1O[C@H](C)C(=O)N(C)C
InChIInChI=1S/C24H27N3O4/c1-6-30-22-14-18(11-12-21(22)31-17(3)24(29)27(4)5)13-19(15-25)23(28)26-20-10-8-7-9-16(20)2/h7-14,17H,6H2,1-5H3,(H,26,28)/b19-13+/t17-/m1/s1
InChIKeyKBFJOJLDQMABRC-HNMKQIAWSA-N
XLogP3.79
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-N-benzyl-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide
CID 7911739
(E)-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide
CID 7911553
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 1266254
2-cyano-N-(2,3-dimethylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 3807791
[4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126080389
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 19172833
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 60591969
(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 2402235
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 44784686
(Z)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126221753
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 7768843
(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-N-(2-methylphenyl)prop-2-enamide
CID 108821355

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]-N-(2-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]-N-(2-methylphenyl)prop-2-enamide (CID 7911766) is (E)-2-cyano-3-[4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]-N-(2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]-N-(2-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]-N-(2-methylphenyl)prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2C)ccc1O[C@H](C)C(=O)N(C)C.
What is the InChIKey of (E)-2-cyano-3-[4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]-N-(2-methylphenyl)prop-2-enamide?
The InChIKey is KBFJOJLDQMABRC-HNMKQIAWSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-6-30-22-14-18(11-12-21(22)31-17(3)24(29)27(4)5)13-19(15-25)23(28)26-20-10-8-7-9-16(20)2/h7-14,17H,6H2,1-5H3,(H,26,28)/b19-13+/t17-/m1/s1.
What are the key properties of (E)-2-cyano-3-[4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]-N-(2-methylphenyl)prop-2-enamide?
(E)-2-cyano-3-[4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]-N-(2-methylphenyl)prop-2-enamide has a molecular weight of 421.50 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]-N-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 7911766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).