N-[(2R)-1-(2-benzylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide

C20H21N3O4 — CID 7935791

IUPACN-[(2R)-1-(2-benzylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)[C@@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)NN=Cc1ccccc1
InChIInChI=1S/C20H21N3O4/c1-13(2)18(20(25)23-21-11-14-6-4-3-5-7-14)22-19(24)15-8-9-16-17(10-15)27-12-26-16/h3-11,13,18H,12H2,1-2H3,(H,22,24)(H,23,25)/t18-/m1/s1
InChIKeyYHVFPSKSZWULNS-GOSISDBHSA-N
MW367.41 g/mol
LogP2.32
Rot. Bonds6

About N-[(2R)-1-(2-benzylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide

N-[(2R)-1-(2-benzylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 7935791) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-[(2R)-1-(2-benzylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(2-benzylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID7935791
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC NameN-[(2R)-1-(2-benzylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)[C@@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)NN=Cc1ccccc1
InChIInChI=1S/C20H21N3O4/c1-13(2)18(20(25)23-21-11-14-6-4-3-5-7-14)22-19(24)15-8-9-16-17(10-15)27-12-26-16/h3-11,13,18H,12H2,1-2H3,(H,22,24)(H,23,25)/t18-/m1/s1
InChIKeyYHVFPSKSZWULNS-GOSISDBHSA-N
XLogP2.32
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2R)-1-(2-benzylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[1-[(2Z)-2-benzylidenehydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 6271321
N-[1-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3568402
N-[1-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 4544258
N-[3-methyl-1-oxo-1-[2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]butan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3625204
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
N-[1-[2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 4020104
N-[1-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 135614352
ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4002361
N-[(2S)-1-(2-benzylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 129360194
N-[1-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 135684292
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-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3946047

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(2-benzylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2R)-1-(2-benzylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide (CID 7935791) is N-[(2R)-1-(2-benzylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2R)-1-(2-benzylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2R)-1-(2-benzylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide is CC(C)[C@@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)NN=Cc1ccccc1.
What is the InChIKey of N-[(2R)-1-(2-benzylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is YHVFPSKSZWULNS-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-13(2)18(20(25)23-21-11-14-6-4-3-5-7-14)22-19(24)15-8-9-16-17(10-15)27-12-26-16/h3-11,13,18H,12H2,1-2H3,(H,22,24)(H,23,25)/t18-/m1/s1.
What are the key properties of N-[(2R)-1-(2-benzylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[(2R)-1-(2-benzylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(2-benzylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 7935791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).