[4-[(E)-[[4-[2-(dimethylamino)ethoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate

C21H25N3O5 — CID 134130228

IUPAC[4-[(E)-[[4-[2-(dimethylamino)ethoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=N/NC(=O)c2ccc(OCCN(C)C)cc2)ccc1OC(C)=O
InChIInChI=1S/C21H25N3O5/c1-15(25)29-19-10-5-16(13-20(19)27-4)14-22-23-21(26)17-6-8-18(9-7-17)28-12-11-24(2)3/h5-10,13-14H,11-12H2,1-4H3,(H,23,26)/b22-14+
InChIKeyHNGSOCYPRJEMKI-HYARGMPZSA-N
MW399.45 g/mol
LogP2.32
Rot. Bonds9

About [4-[(E)-[[4-[2-(dimethylamino)ethoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate

[4-[(E)-[[4-[2-(dimethylamino)ethoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate (PubChem CID 134130228) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is [4-[(E)-[[4-[2-(dimethylamino)ethoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-[[4-[2-(dimethylamino)ethoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
PubChem CID134130228
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name[4-[(E)-[[4-[2-(dimethylamino)ethoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=N/NC(=O)c2ccc(OCCN(C)C)cc2)ccc1OC(C)=O
InChIInChI=1S/C21H25N3O5/c1-15(25)29-19-10-5-16(13-20(19)27-4)14-22-23-21(26)17-6-8-18(9-7-17)28-12-11-24(2)3/h5-10,13-14H,11-12H2,1-4H3,(H,23,26)/b22-14+
InChIKeyHNGSOCYPRJEMKI-HYARGMPZSA-N
XLogP2.32
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.32
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5503194
3,4-Dimethoxy-N'-(2-methyl-3-phenyl-2-propenylidene)benzohydrazide
CID 5411894
2-[(E)-{2-[(3,4-dimethoxyphenyl)carbonyl]hydrazinylidene}methyl]benzoic acid
CID 6906996
N'-(4-(benzyloxy)-3-methoxybenzylidene)benzo[d][1,3]dioxole-5-carbohydrazide
CID 9618971
4-{(E)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)hydrazinylidene]methyl}benzoic acid
CID 6883104
N'-[(E)-(3-hydroxyphenyl)methylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 6883303
Benzoic acid 2-[(4-methoxy-benzoyl)-hydrazonomethyl]-phenyl ester
CID 9558377
N'-{(E)-[3-(benzyloxy)-4-methoxyphenyl]methylidene}furan-2-carbohydrazide
CID 9559755
N'-[(1E)-1-phenylethylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9616584
N-[(E)-cyclohex-3-en-1-ylmethylideneamino]-3,4-dimethoxybenzamide
CID 9667720
4-hydroxy-3-methoxy-N'-[(E)-(3-phenoxyphenyl)methylidene]benzohydrazide
CID 25237444
N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6870698

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[4-[2-(dimethylamino)ethoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(E)-[[4-[2-(dimethylamino)ethoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate (CID 134130228) is [4-[(E)-[[4-[2-(dimethylamino)ethoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(E)-[[4-[2-(dimethylamino)ethoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(E)-[[4-[2-(dimethylamino)ethoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate is COc1cc(/C=N/NC(=O)c2ccc(OCCN(C)C)cc2)ccc1OC(C)=O.
What is the InChIKey of [4-[(E)-[[4-[2-(dimethylamino)ethoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate?
The InChIKey is HNGSOCYPRJEMKI-HYARGMPZSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-15(25)29-19-10-5-16(13-20(19)27-4)14-22-23-21(26)17-6-8-18(9-7-17)28-12-11-24(2)3/h5-10,13-14H,11-12H2,1-4H3,(H,23,26)/b22-14+.
What are the key properties of [4-[(E)-[[4-[2-(dimethylamino)ethoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate?
[4-[(E)-[[4-[2-(dimethylamino)ethoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate has a molecular weight of 399.45 g/mol, XLogP of 2.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[4-[2-(dimethylamino)ethoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 134130228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).