(E)-2-cyano-3-[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide

C29H30IN3O2 — CID 126069619

IUPAC(E)-2-cyano-3-[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCCN(CC)c1ccc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)c(OCc2ccc(I)cc2)c1
InChIInChI=1S/C29H30IN3O2/c1-5-33(6-2)26-13-10-23(28(17-26)35-19-22-8-11-25(30)12-9-22)16-24(18-31)29(34)32-27-14-7-20(3)15-21(27)4/h7-17H,5-6,19H2,1-4H3,(H,32,34)/b24-16+
InChIKeyJGAHZNVNLBYULK-LFVJCYFKSA-N
MW579.48 g/mol
LogP6.88
Rot. Bonds9

About (E)-2-cyano-3-[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide

(E)-2-cyano-3-[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide (PubChem CID 126069619) has the molecular formula C29H30IN3O2 and a molecular weight of 579.48 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide
PubChem CID126069619
Molecular FormulaC29H30IN3O2
Molecular Weight579.48 g/mol
Exact Mass579.14
IUPAC Name(E)-2-cyano-3-[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCCN(CC)c1ccc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)c(OCc2ccc(I)cc2)c1
InChIInChI=1S/C29H30IN3O2/c1-5-33(6-2)26-13-10-23(28(17-26)35-19-22-8-11-25(30)12-9-22)16-24(18-31)29(34)32-27-14-7-20(3)15-21(27)4/h7-17H,5-6,19H2,1-4H3,(H,32,34)/b24-16+
InChIKeyJGAHZNVNLBYULK-LFVJCYFKSA-N
XLogP6.88
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.48
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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

methyl 4-[[2-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 2436617
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857959
(E)-2-cyano-N-(4-iodo-2-methylphenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19206724
(E)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 124541094
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 98078248
(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 1494496
5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid
CID 126054711
2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-phenylprop-2-enamide
CID 2874764
(E)-2-cyano-3-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 6254904
(E)-3-[4-(diethylamino)-2-phenylmethoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126373293
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 99881815
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 7969019

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide (CID 126069619) is (E)-2-cyano-3-[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide is CCN(CC)c1ccc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)c(OCc2ccc(I)cc2)c1.
What is the InChIKey of (E)-2-cyano-3-[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide?
The InChIKey is JGAHZNVNLBYULK-LFVJCYFKSA-N. The full InChI is InChI=1S/C29H30IN3O2/c1-5-33(6-2)26-13-10-23(28(17-26)35-19-22-8-11-25(30)12-9-22)16-24(18-31)29(34)32-27-14-7-20(3)15-21(27)4/h7-17H,5-6,19H2,1-4H3,(H,32,34)/b24-16+.
What are the key properties of (E)-2-cyano-3-[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide?
(E)-2-cyano-3-[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide has a molecular weight of 579.48 g/mol, XLogP of 6.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 126069619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).