(E)-3-anilino-2-[(5,6-dimethoxy-2-propan-2-yl-3-pyridinyl)oxy]prop-2-enenitrile

C19H21N3O3 — CID 130435930

IUPAC(E)-3-anilino-2-[(5,6-dimethoxy-2-propan-2-yl-3-pyridinyl)oxy]prop-2-enenitrile
SMILESCOc1cc(O/C(C#N)=C/Nc2ccccc2)c(C(C)C)nc1OC
InChIInChI=1S/C19H21N3O3/c1-13(2)18-16(10-17(23-3)19(22-18)24-4)25-15(11-20)12-21-14-8-6-5-7-9-14/h5-10,12-13,21H,1-4H3/b15-12+
InChIKeyQVXDODXQWGGKFZ-NTCAYCPXSA-N
MW339.40 g/mol
LogP4.08
Rot. Bonds7

About (E)-3-anilino-2-[(5,6-dimethoxy-2-propan-2-yl-3-pyridinyl)oxy]prop-2-enenitrile

(E)-3-anilino-2-[(5,6-dimethoxy-2-propan-2-yl-3-pyridinyl)oxy]prop-2-enenitrile (PubChem CID 130435930) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is (E)-3-anilino-2-[(5,6-dimethoxy-2-propan-2-yl-3-pyridinyl)oxy]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-anilino-2-[(5,6-dimethoxy-2-propan-2-yl-3-pyridinyl)oxy]prop-2-enenitrile
PubChem CID130435930
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name(E)-3-anilino-2-[(5,6-dimethoxy-2-propan-2-yl-3-pyridinyl)oxy]prop-2-enenitrile
SMILESCOc1cc(O/C(C#N)=C/Nc2ccccc2)c(C(C)C)nc1OC
InChIInChI=1S/C19H21N3O3/c1-13(2)18-16(10-17(23-3)19(22-18)24-4)25-15(11-20)12-21-14-8-6-5-7-9-14/h5-10,12-13,21H,1-4H3/b15-12+
InChIKeyQVXDODXQWGGKFZ-NTCAYCPXSA-N
XLogP4.08
TPSA76.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-[[4-amino-5-(5-methoxy-4-methyl-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,2-diol;(E)-3-anilino-2-(5-methoxy-4-methyl-2-propan-2-ylphenoxy)prop-2-enenitrile;2-(2,3-dihydroxypropyl)guanidine
CID 159113747
3-anilino-2-[(3,5-dimethoxy-4-pyrrol-1-ylphenyl)methyl]prop-2-enenitrile
CID 70418543
(Z)-3-(4-anilinoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827797
(Z)-3-(4-anilinoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825933
(Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108858097
2-(anilinomethylidene)-3-(5-methoxy-1H-indol-3-yl)butanenitrile
CID 67937071
2-anilino-2-(3,4,5-trimethoxyphenyl)acetonitrile
CID 102470175
(2S)-2-anilino-2-(4-methoxyphenyl)acetonitrile
CID 899635
(Z)-3-anilino-2-[(2-methoxy-4-methylquinolin-7-yl)methyl]prop-2-enenitrile
CID 14570317
2-(1H-benzimidazol-2-yl)-3-(3-methoxyanilino)prop-2-enenitrile
CID 3839843
3-anilino-2-(4-methoxyphenyl)prop-2-enoic acid
CID 70039469
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enamide
CID 108827826

Frequently Asked Questions

What is the IUPAC name of (E)-3-anilino-2-[(5,6-dimethoxy-2-propan-2-yl-3-pyridinyl)oxy]prop-2-enenitrile?
The IUPAC name of (E)-3-anilino-2-[(5,6-dimethoxy-2-propan-2-yl-3-pyridinyl)oxy]prop-2-enenitrile (CID 130435930) is (E)-3-anilino-2-[(5,6-dimethoxy-2-propan-2-yl-3-pyridinyl)oxy]prop-2-enenitrile.
What is the SMILES notation for (E)-3-anilino-2-[(5,6-dimethoxy-2-propan-2-yl-3-pyridinyl)oxy]prop-2-enenitrile?
The canonical SMILES for (E)-3-anilino-2-[(5,6-dimethoxy-2-propan-2-yl-3-pyridinyl)oxy]prop-2-enenitrile is COc1cc(O/C(C#N)=C/Nc2ccccc2)c(C(C)C)nc1OC.
What is the InChIKey of (E)-3-anilino-2-[(5,6-dimethoxy-2-propan-2-yl-3-pyridinyl)oxy]prop-2-enenitrile?
The InChIKey is QVXDODXQWGGKFZ-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-13(2)18-16(10-17(23-3)19(22-18)24-4)25-15(11-20)12-21-14-8-6-5-7-9-14/h5-10,12-13,21H,1-4H3/b15-12+.
What are the key properties of (E)-3-anilino-2-[(5,6-dimethoxy-2-propan-2-yl-3-pyridinyl)oxy]prop-2-enenitrile?
(E)-3-anilino-2-[(5,6-dimethoxy-2-propan-2-yl-3-pyridinyl)oxy]prop-2-enenitrile has a molecular weight of 339.40 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-anilino-2-[(5,6-dimethoxy-2-propan-2-yl-3-pyridinyl)oxy]prop-2-enenitrile is sourced from PubChem (CID 130435930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).