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

C24H27N3O4 — CID 7911739

IUPAC(E)-N-benzyl-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)ccc1O[C@@H](C)C(=O)N(C)C
InChIInChI=1S/C24H27N3O4/c1-5-30-22-14-19(11-12-21(22)31-17(2)24(29)27(3)4)13-20(15-25)23(28)26-16-18-9-7-6-8-10-18/h6-14,17H,5,16H2,1-4H3,(H,26,28)/b20-13+/t17-/m0/s1
InChIKeyNSTOJUXDMPWWBN-NNIWKIFQSA-N
MW421.50 g/mol
LogP3.16
Rot. Bonds9

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

(E)-N-benzyl-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide (PubChem CID 7911739) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide
PubChem CID7911739
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name(E)-N-benzyl-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)ccc1O[C@@H](C)C(=O)N(C)C
InChIInChI=1S/C24H27N3O4/c1-5-30-22-14-19(11-12-21(22)31-17(2)24(29)27(3)4)13-20(15-25)23(28)26-16-18-9-7-6-8-10-18/h6-14,17H,5,16H2,1-4H3,(H,26,28)/b20-13+/t17-/m0/s1
InChIKeyNSTOJUXDMPWWBN-NNIWKIFQSA-N
XLogP3.16
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.16
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)-2-cyano-3-[4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]-N-(2-methylphenyl)prop-2-enamide
CID 7911766
(E)-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide
CID 7911553
(E)-N-benzyl-2-cyano-3-(4-ethoxy-3-iodophenyl)prop-2-enamide
CID 6526761
N-benzyl-2-cyano-3-(4-ethoxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 76879719
2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 3585624
N-benzyl-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 3958145
2-cyano-3-(3-ethoxy-4-propoxyphenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 3297681
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 19178269
2-cyano-3-(3-ethoxy-4-propoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 5224430
(E)-N-benzyl-2-cyano-3-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)prop-2-enamide
CID 126073157
(2R)-N-benzyl-2-(2-ethoxy-4-formylphenoxy)propanamide
CID 9201112
(E)-N-benzyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 31389237

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-N-benzyl-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide (CID 7911739) is (E)-N-benzyl-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)ccc1O[C@@H](C)C(=O)N(C)C.
What is the InChIKey of (E)-N-benzyl-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide?
The InChIKey is NSTOJUXDMPWWBN-NNIWKIFQSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-5-30-22-14-19(11-12-21(22)31-17(2)24(29)27(3)4)13-20(15-25)23(28)26-16-18-9-7-6-8-10-18/h6-14,17H,5,16H2,1-4H3,(H,26,28)/b20-13+/t17-/m0/s1.
What are the key properties of (E)-N-benzyl-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide?
(E)-N-benzyl-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide has a molecular weight of 421.50 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide is sourced from PubChem (CID 7911739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).