ethyl 2-[[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]hydrazinylidene]propanoate

C21H24N3O6+ — CID 4692777

IUPACethyl 2-[[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]hydrazinylidene]propanoate
SMILESCCOC(=O)C(C)=NNC(=O)c1cc[n+](CC(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H23N3O6/c1-5-30-21(27)14(2)22-23-20(26)15-8-10-24(11-9-15)13-17(25)16-6-7-18(28-3)19(12-16)29-4/h6-12H,5,13H2,1-4H3/p+1
InChIKeyVHROWOJPCCSJHK-UHFFFAOYSA-O
MW414.44 g/mol
LogP1.54
Rot. Bonds9

About ethyl 2-[[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]hydrazinylidene]propanoate

ethyl 2-[[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]hydrazinylidene]propanoate (PubChem CID 4692777) has the molecular formula C21H24N3O6+ and a molecular weight of 414.44 g/mol. Its IUPAC name is ethyl 2-[[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]hydrazinylidene]propanoate.

Molecular Properties

Compound Nameethyl 2-[[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]hydrazinylidene]propanoate
PubChem CID4692777
Molecular FormulaC21H24N3O6+
Molecular Weight414.44 g/mol
Exact Mass414.17
IUPAC Nameethyl 2-[[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]hydrazinylidene]propanoate
SMILESCCOC(=O)C(C)=NNC(=O)c1cc[n+](CC(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H23N3O6/c1-5-30-21(27)14(2)22-23-20(26)15-8-10-24(11-9-15)13-17(25)16-6-7-18(28-3)19(12-16)29-4/h6-12H,5,13H2,1-4H3/p+1
InChIKeyVHROWOJPCCSJHK-UHFFFAOYSA-O
XLogP1.54
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-[(1-phenacylpyridin-1-ium-4-carbonyl)hydrazinylidene]propanoate bromide
CID 21176974
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-ethoxybenzamide
CID 6180657
3,4-dimethoxy-N-[(Z)-pentan-2-ylideneamino]benzamide
CID 6311607
N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]benzamide
CID 40604063
ethyl 2-[(2-methoxyphenyl)hydrazinylidene]propanoate
CID 85436397
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide
CID 3543843
4-bromo-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide
CID 4085100
3,4-dimethoxy-N-(5-methylhexan-2-ylideneamino)benzamide
CID 5146609
ethyl (2E)-2-[[3,5-bis(trifluoromethyl)benzoyl]hydrazinylidene]propanoate
CID 142705383
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 5339753
N-[1-(2,4-dimethylphenyl)ethylideneamino]-3,4-dimethoxybenzamide
CID 3627864
1-(3,4-dimethoxyphenyl)-4-(4-methylpyridin-1-ium-1-yl)butan-1-one
CID 14210673

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]hydrazinylidene]propanoate?
The IUPAC name of ethyl 2-[[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]hydrazinylidene]propanoate (CID 4692777) is ethyl 2-[[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]hydrazinylidene]propanoate.
What is the SMILES notation for ethyl 2-[[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]hydrazinylidene]propanoate?
The canonical SMILES for ethyl 2-[[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]hydrazinylidene]propanoate is CCOC(=O)C(C)=NNC(=O)c1cc[n+](CC(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of ethyl 2-[[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]hydrazinylidene]propanoate?
The InChIKey is VHROWOJPCCSJHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23N3O6/c1-5-30-21(27)14(2)22-23-20(26)15-8-10-24(11-9-15)13-17(25)16-6-7-18(28-3)19(12-16)29-4/h6-12H,5,13H2,1-4H3/p+1.
What are the key properties of ethyl 2-[[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]hydrazinylidene]propanoate?
ethyl 2-[[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]hydrazinylidene]propanoate has a molecular weight of 414.44 g/mol, XLogP of 1.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]hydrazinylidene]propanoate is sourced from PubChem (CID 4692777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).