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

C18H18ClN3O3 — CID 23351963

IUPAC1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCCOc1c(Cl)cc(C=Nn2c(C)cc(C)c(C#N)c2=O)cc1OC
InChIInChI=1S/C18H18ClN3O3/c1-5-25-17-15(19)7-13(8-16(17)24-4)10-21-22-12(3)6-11(2)14(9-20)18(22)23/h6-8,10H,5H2,1-4H3
InChIKeyGRMUGELTPBMYPR-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.28
Rot. Bonds5

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

1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 23351963) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
PubChem CID23351963
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCCOc1c(Cl)cc(C=Nn2c(C)cc(C)c(C#N)c2=O)cc1OC
InChIInChI=1S/C18H18ClN3O3/c1-5-25-17-15(19)7-13(8-16(17)24-4)10-21-22-12(3)6-11(2)14(9-20)18(22)23/h6-8,10H,5H2,1-4H3
InChIKeyGRMUGELTPBMYPR-UHFFFAOYSA-N
XLogP3.28
TPSA76.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.28
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-5-ethoxy-4-propoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
CID 23351966
1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
CID 23351931
3-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-6,7-dimethoxy-1H-quinazoline-2,4-dione
CID 6218988
1-[(Z)-(3-methoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
CID 5397033
4,6-dimethyl-1-[(Z)-(4-methylphenyl)methylideneamino]-2-oxopyridine-3-carbonitrile
CID 5395413
1-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
CID 136912710
6-bromo-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126302117
4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 110507862
4,6-dimethyl-1-[(4-nitrophenyl)methylideneamino]-2-oxopyridine-3-carbonitrile
CID 750182
2-[2-chloro-6-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126408443
1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
CID 6873717
(2Z)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 126398778

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile (CID 23351963) is 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile is CCOc1c(Cl)cc(C=Nn2c(C)cc(C)c(C#N)c2=O)cc1OC.
What is the InChIKey of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
The InChIKey is GRMUGELTPBMYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c1-5-25-17-15(19)7-13(8-16(17)24-4)10-21-22-12(3)6-11(2)14(9-20)18(22)23/h6-8,10H,5H2,1-4H3.
What are the key properties of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 359.81 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 23351963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).