ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate

C24H27N3O7 — CID 4002361

IUPACethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=NNC(=O)C(NC(=O)c2ccc3c(c2)OCO3)C(C)C)cc1
InChIInChI=1S/C24H27N3O7/c1-4-31-21(28)13-32-18-8-5-16(6-9-18)12-25-27-24(30)22(15(2)3)26-23(29)17-7-10-19-20(11-17)34-14-33-19/h5-12,15,22H,4,13-14H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyTYTVSUMMIUCJAT-UHFFFAOYSA-N
MW469.49 g/mol
LogP2.26
Rot. Bonds10

About ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate

ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 4002361) has the molecular formula C24H27N3O7 and a molecular weight of 469.49 g/mol. Its IUPAC name is ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID4002361
Molecular FormulaC24H27N3O7
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Nameethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=NNC(=O)C(NC(=O)c2ccc3c(c2)OCO3)C(C)C)cc1
InChIInChI=1S/C24H27N3O7/c1-4-31-21(28)13-32-18-8-5-16(6-9-18)12-25-27-24(30)22(15(2)3)26-23(29)17-7-10-19-20(11-17)34-14-33-19/h5-12,15,22H,4,13-14H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyTYTVSUMMIUCJAT-UHFFFAOYSA-N
XLogP2.26
TPSA124.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

N-[3-methyl-1-oxo-1-[2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]butan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3625204
ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]acetate
CID 3620505
N-[1-[2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3620036
N-[1-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3568402
N-[1-[(2Z)-2-benzylidenehydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 6271321
N-[(2R)-1-(2-benzylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 7935791
N-[1-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 4544258
ethyl 4-[[2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate
CID 5196976
N-[1-[(2E)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 135614955
N-[1-[2-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3980906
N-[1-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 135614352
methyl 2-[4-[[[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4015620

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate (CID 4002361) is ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(C=NNC(=O)C(NC(=O)c2ccc3c(c2)OCO3)C(C)C)cc1.
What is the InChIKey of ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is TYTVSUMMIUCJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O7/c1-4-31-21(28)13-32-18-8-5-16(6-9-18)12-25-27-24(30)22(15(2)3)26-23(29)17-7-10-19-20(11-17)34-14-33-19/h5-12,15,22H,4,13-14H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 469.49 g/mol, XLogP of 2.26, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 4002361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).