methyl 2-[4-[[(2-benzamido-3-methylbutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate

C24H29N3O6 — CID 4314853

IUPACmethyl 2-[4-[[(2-benzamido-3-methylbutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
SMILESCCOc1cc(C=NNC(=O)C(NC(=O)c2ccccc2)C(C)C)ccc1OCC(=O)OC
InChIInChI=1S/C24H29N3O6/c1-5-32-20-13-17(11-12-19(20)33-15-21(28)31-4)14-25-27-24(30)22(16(2)3)26-23(29)18-9-7-6-8-10-18/h6-14,16,22H,5,15H2,1-4H3,(H,26,29)(H,27,30)
InChIKeyFTMGVIILEVOEPR-UHFFFAOYSA-N
MW455.51 g/mol
LogP2.54
Rot. Bonds11

About methyl 2-[4-[[(2-benzamido-3-methylbutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate

methyl 2-[4-[[(2-benzamido-3-methylbutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate (PubChem CID 4314853) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is methyl 2-[4-[[(2-benzamido-3-methylbutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(2-benzamido-3-methylbutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
PubChem CID4314853
Molecular FormulaC24H29N3O6
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Namemethyl 2-[4-[[(2-benzamido-3-methylbutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
SMILESCCOc1cc(C=NNC(=O)C(NC(=O)c2ccccc2)C(C)C)ccc1OCC(=O)OC
InChIInChI=1S/C24H29N3O6/c1-5-32-20-13-17(11-12-19(20)33-15-21(28)31-4)14-25-27-24(30)22(16(2)3)26-23(29)18-9-7-6-8-10-18/h6-14,16,22H,5,15H2,1-4H3,(H,26,29)(H,27,30)
InChIKeyFTMGVIILEVOEPR-UHFFFAOYSA-N
XLogP2.54
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 52.54
H-Bond Donors ≤ 52
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'}

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Related Compounds

methyl 2-[2-ethoxy-4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3935206
N-[1-[2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3283419
methyl 2-[2-methoxy-4-[[[3-methyl-2-[(4-methylbenzoyl)amino]butanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4013645
N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3500177
N-[1-[(2Z)-2-[(3-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 6174037
4-chloro-N-[1-[2-[(3-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3255247
methyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 5163046
4-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3881547
N-[1-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3385169
methyl 2-[2-bromo-6-ethoxy-4-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3455819
methyl 2-[4-[[[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4015620
N-[(2S)-1-(2-benzylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 129360194

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(2-benzamido-3-methylbutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-[[(2-benzamido-3-methylbutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate (CID 4314853) is methyl 2-[4-[[(2-benzamido-3-methylbutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[(2-benzamido-3-methylbutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[(2-benzamido-3-methylbutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate is CCOc1cc(C=NNC(=O)C(NC(=O)c2ccccc2)C(C)C)ccc1OCC(=O)OC.
What is the InChIKey of methyl 2-[4-[[(2-benzamido-3-methylbutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate?
The InChIKey is FTMGVIILEVOEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6/c1-5-32-20-13-17(11-12-19(20)33-15-21(28)31-4)14-25-27-24(30)22(16(2)3)26-23(29)18-9-7-6-8-10-18/h6-14,16,22H,5,15H2,1-4H3,(H,26,29)(H,27,30).
What are the key properties of methyl 2-[4-[[(2-benzamido-3-methylbutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate?
methyl 2-[4-[[(2-benzamido-3-methylbutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate has a molecular weight of 455.51 g/mol, XLogP of 2.54, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(2-benzamido-3-methylbutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 4314853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).