1-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile

C20H22ClN3O3 — CID 23351966

IUPAC1-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCCCOc1c(Cl)cc(C=Nn2c(C)cc(C)c(C#N)c2=O)cc1OCC
InChIInChI=1S/C20H22ClN3O3/c1-5-7-27-19-17(21)9-15(10-18(19)26-6-2)12-23-24-14(4)8-13(3)16(11-22)20(24)25/h8-10,12H,5-7H2,1-4H3
InChIKeyZWGKQGVSFMBFNC-UHFFFAOYSA-N
MW387.87 g/mol
LogP4.06
Rot. Bonds7

About 1-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile

1-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 23351966) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 1-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
PubChem CID23351966
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name1-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCCCOc1c(Cl)cc(C=Nn2c(C)cc(C)c(C#N)c2=O)cc1OCC
InChIInChI=1S/C20H22ClN3O3/c1-5-7-27-19-17(21)9-15(10-18(19)26-6-2)12-23-24-14(4)8-13(3)16(11-22)20(24)25/h8-10,12H,5-7H2,1-4H3
InChIKeyZWGKQGVSFMBFNC-UHFFFAOYSA-N
XLogP4.06
TPSA76.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
CID 23351963
1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
CID 23351931
(Z)-1-(3-chloro-5-ethoxy-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 110508637
4,6-dimethyl-1-[(Z)-(4-methylphenyl)methylideneamino]-2-oxopyridine-3-carbonitrile
CID 5395413
4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 110507862
2-[2-chloro-6-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126408443
1-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
CID 136912710
1-[(Z)-(3-methoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
CID 5397033
2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile
CID 126323545
4,6-dimethyl-1-[(4-nitrophenyl)methylideneamino]-2-oxopyridine-3-carbonitrile
CID 750182
2-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]oxyacetamide
CID 7706844
(NZ)-N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]benzenesulfonamide
CID 110518758

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile (CID 23351966) is 1-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile is CCCOc1c(Cl)cc(C=Nn2c(C)cc(C)c(C#N)c2=O)cc1OCC.
What is the InChIKey of 1-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
The InChIKey is ZWGKQGVSFMBFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-5-7-27-19-17(21)9-15(10-18(19)26-6-2)12-23-24-14(4)8-13(3)16(11-22)20(24)25/h8-10,12H,5-7H2,1-4H3.
What are the key properties of 1-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
1-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 387.87 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 23351966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).