(E)-2-cyano-N-[2-(2,4-dichlorophenoxy)phenyl]-3-(dimethylamino)prop-2-enamide

C18H15Cl2N3O2 — CID 2799879

IUPAC(E)-2-cyano-N-[2-(2,4-dichlorophenoxy)phenyl]-3-(dimethylamino)prop-2-enamide
SMILESCN(C)/C=C(\C#N)C(=O)Nc1ccccc1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2N3O2/c1-23(2)11-12(10-21)18(24)22-15-5-3-4-6-17(15)25-16-8-7-13(19)9-14(16)20/h3-9,11H,1-2H3,(H,22,24)/b12-11+
InChIKeyFQXCXEQSDJMNSE-VAWYXSNFSA-N
MW376.24 g/mol
LogP4.69
Rot. Bonds5

About (E)-2-cyano-N-[2-(2,4-dichlorophenoxy)phenyl]-3-(dimethylamino)prop-2-enamide

(E)-2-cyano-N-[2-(2,4-dichlorophenoxy)phenyl]-3-(dimethylamino)prop-2-enamide (PubChem CID 2799879) has the molecular formula C18H15Cl2N3O2 and a molecular weight of 376.24 g/mol. Its IUPAC name is (E)-2-cyano-N-[2-(2,4-dichlorophenoxy)phenyl]-3-(dimethylamino)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[2-(2,4-dichlorophenoxy)phenyl]-3-(dimethylamino)prop-2-enamide
PubChem CID2799879
Molecular FormulaC18H15Cl2N3O2
Molecular Weight376.24 g/mol
Exact Mass375.05
IUPAC Name(E)-2-cyano-N-[2-(2,4-dichlorophenoxy)phenyl]-3-(dimethylamino)prop-2-enamide
SMILESCN(C)/C=C(\C#N)C(=O)Nc1ccccc1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2N3O2/c1-23(2)11-12(10-21)18(24)22-15-5-3-4-6-17(15)25-16-8-7-13(19)9-14(16)20/h3-9,11H,1-2H3,(H,22,24)/b12-11+
InChIKeyFQXCXEQSDJMNSE-VAWYXSNFSA-N
XLogP4.69
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

ethyl (E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]prop-2-enoate
CID 2798697
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108827621
2-[3-[(E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273344
(Z)-3-[benzyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827743
N-(3-chlorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide
CID 3759138
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide
CID 108827781
4-[2-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid
CID 2732170
(Z)-2-cyano-N-(2,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-enamide
CID 20849753
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide
CID 108850039
(Z)-3-[benzyl(propan-2-yl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827645
3-(4-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 3254379
(Z)-2-cyano-3-(dimethylamino)-N-phenylprop-2-enamide
CID 22301644

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[2-(2,4-dichlorophenoxy)phenyl]-3-(dimethylamino)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[2-(2,4-dichlorophenoxy)phenyl]-3-(dimethylamino)prop-2-enamide (CID 2799879) is (E)-2-cyano-N-[2-(2,4-dichlorophenoxy)phenyl]-3-(dimethylamino)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[2-(2,4-dichlorophenoxy)phenyl]-3-(dimethylamino)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[2-(2,4-dichlorophenoxy)phenyl]-3-(dimethylamino)prop-2-enamide is CN(C)/C=C(\C#N)C(=O)Nc1ccccc1Oc1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-2-cyano-N-[2-(2,4-dichlorophenoxy)phenyl]-3-(dimethylamino)prop-2-enamide?
The InChIKey is FQXCXEQSDJMNSE-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H15Cl2N3O2/c1-23(2)11-12(10-21)18(24)22-15-5-3-4-6-17(15)25-16-8-7-13(19)9-14(16)20/h3-9,11H,1-2H3,(H,22,24)/b12-11+.
What are the key properties of (E)-2-cyano-N-[2-(2,4-dichlorophenoxy)phenyl]-3-(dimethylamino)prop-2-enamide?
(E)-2-cyano-N-[2-(2,4-dichlorophenoxy)phenyl]-3-(dimethylamino)prop-2-enamide has a molecular weight of 376.24 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[2-(2,4-dichlorophenoxy)phenyl]-3-(dimethylamino)prop-2-enamide is sourced from PubChem (CID 2799879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).