N-[1-[2-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide

C22H23ClN4O6 — CID 3980906

IUPACN-[1-[2-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)C(NC(=O)c1ccc2c(c1)OCO2)C(=O)NN=Cc1cc(Cl)ccc1OCC(N)=O
InChIInChI=1S/C22H23ClN4O6/c1-12(2)20(26-21(29)13-3-5-17-18(8-13)33-11-32-17)22(30)27-25-9-14-7-15(23)4-6-16(14)31-10-19(24)28/h3-9,12,20H,10-11H2,1-2H3,(H2,24,28)(H,26,29)(H,27,30)
InChIKeyKTZVRVYWHWBYKQ-UHFFFAOYSA-N
MW474.90 g/mol
LogP1.84
Rot. Bonds9

About N-[1-[2-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide

N-[1-[2-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3980906) has the molecular formula C22H23ClN4O6 and a molecular weight of 474.90 g/mol. Its IUPAC name is N-[1-[2-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[2-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID3980906
Molecular FormulaC22H23ClN4O6
Molecular Weight474.90 g/mol
Exact Mass474.13
IUPAC NameN-[1-[2-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)C(NC(=O)c1ccc2c(c1)OCO2)C(=O)NN=Cc1cc(Cl)ccc1OCC(N)=O
InChIInChI=1S/C22H23ClN4O6/c1-12(2)20(26-21(29)13-3-5-17-18(8-13)33-11-32-17)22(30)27-25-9-14-7-15(23)4-6-16(14)31-10-19(24)28/h3-9,12,20H,10-11H2,1-2H3,(H2,24,28)(H,26,29)(H,27,30)
InChIKeyKTZVRVYWHWBYKQ-UHFFFAOYSA-N
XLogP1.84
TPSA141.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 51.84
H-Bond Donors ≤ 53
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

N-[1-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3568402
N-[1-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3561001
N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 4310132
ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4002361
N-[1-[2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3620036
3-chloro-N-[1-[(2Z)-2-[(5-chloro-2-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 6179233
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-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 3498479
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-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 135614352
N-[1-[2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3973792

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 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) is N-[1-[2-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-[2-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-[2-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide is CC(C)C(NC(=O)c1ccc2c(c1)OCO2)C(=O)NN=Cc1cc(Cl)ccc1OCC(N)=O.
What is the InChIKey of N-[1-[2-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KTZVRVYWHWBYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O6/c1-12(2)20(26-21(29)13-3-5-17-18(8-13)33-11-32-17)22(30)27-25-9-14-7-15(23)4-6-16(14)31-10-19(24)28/h3-9,12,20H,10-11H2,1-2H3,(H2,24,28)(H,26,29)(H,27,30).
What are the key properties of N-[1-[2-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[1-[2-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 474.90 g/mol, XLogP of 1.84, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3980906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).