(E)-N-benzyl-2-cyano-3-(4-ethoxy-3-iodophenyl)prop-2-enamide

C19H17IN2O2 — CID 6526761

IUPAC(E)-N-benzyl-2-cyano-3-(4-ethoxy-3-iodophenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C(\C#N)C(=O)NCc2ccccc2)cc1I
InChIInChI=1S/C19H17IN2O2/c1-2-24-18-9-8-15(11-17(18)20)10-16(12-21)19(23)22-13-14-6-4-3-5-7-14/h3-11H,2,13H2,1H3,(H,22,23)/b16-10+
InChIKeyGOSRXRYGGFJFRH-MHWRWJLKSA-N
MW432.26 g/mol
LogP3.91
Rot. Bonds6

About (E)-N-benzyl-2-cyano-3-(4-ethoxy-3-iodophenyl)prop-2-enamide

(E)-N-benzyl-2-cyano-3-(4-ethoxy-3-iodophenyl)prop-2-enamide (PubChem CID 6526761) has the molecular formula C19H17IN2O2 and a molecular weight of 432.26 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-(4-ethoxy-3-iodophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-cyano-3-(4-ethoxy-3-iodophenyl)prop-2-enamide
PubChem CID6526761
Molecular FormulaC19H17IN2O2
Molecular Weight432.26 g/mol
Exact Mass432.03
IUPAC Name(E)-N-benzyl-2-cyano-3-(4-ethoxy-3-iodophenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C(\C#N)C(=O)NCc2ccccc2)cc1I
InChIInChI=1S/C19H17IN2O2/c1-2-24-18-9-8-15(11-17(18)20)10-16(12-21)19(23)22-13-14-6-4-3-5-7-14/h3-11H,2,13H2,1H3,(H,22,23)/b16-10+
InChIKeyGOSRXRYGGFJFRH-MHWRWJLKSA-N
XLogP3.91
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.26
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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
N-benzyl-2-cyano-3-(4-ethoxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 76879719
(E)-N-benzyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 31389237
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 19178269
5-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid
CID 126061920
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
2-[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-bromo-6-ethoxyphenoxy]acetic acid
CID 126048317
(Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126246328
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
(Z)-2-cyano-3-[3-iodo-4-[(4-iodophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126252692

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-2-cyano-3-(4-ethoxy-3-iodophenyl)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-2-cyano-3-(4-ethoxy-3-iodophenyl)prop-2-enamide (CID 6526761) is (E)-N-benzyl-2-cyano-3-(4-ethoxy-3-iodophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-2-cyano-3-(4-ethoxy-3-iodophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-2-cyano-3-(4-ethoxy-3-iodophenyl)prop-2-enamide is CCOc1ccc(/C=C(\C#N)C(=O)NCc2ccccc2)cc1I.
What is the InChIKey of (E)-N-benzyl-2-cyano-3-(4-ethoxy-3-iodophenyl)prop-2-enamide?
The InChIKey is GOSRXRYGGFJFRH-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H17IN2O2/c1-2-24-18-9-8-15(11-17(18)20)10-16(12-21)19(23)22-13-14-6-4-3-5-7-14/h3-11H,2,13H2,1H3,(H,22,23)/b16-10+.
What are the key properties of (E)-N-benzyl-2-cyano-3-(4-ethoxy-3-iodophenyl)prop-2-enamide?
(E)-N-benzyl-2-cyano-3-(4-ethoxy-3-iodophenyl)prop-2-enamide has a molecular weight of 432.26 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-2-cyano-3-(4-ethoxy-3-iodophenyl)prop-2-enamide is sourced from PubChem (CID 6526761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).