N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide

C21H23N3O4 — CID 3988496

IUPACN-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)NN=Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H23N3O4/c1-21(2,3)16-7-5-15(6-8-16)20(26)22-12-19(25)24-23-11-14-4-9-17-18(10-14)28-13-27-17/h4-11H,12-13H2,1-3H3,(H,22,26)(H,24,25)
InChIKeyMZSZECWIKSLXKX-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.59
Rot. Bonds5

About N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide

N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide (PubChem CID 3988496) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide
PubChem CID3988496
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC NameN-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)NN=Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H23N3O4/c1-21(2,3)16-7-5-15(6-8-16)20(26)22-12-19(25)24-23-11-14-4-9-17-18(10-14)28-13-27-17/h4-11H,12-13H2,1-3H3,(H,22,26)(H,24,25)
InChIKeyMZSZECWIKSLXKX-UHFFFAOYSA-N
XLogP2.59
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.59
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'}

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Related Compounds

N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 4096531
N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6902013
4-[[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]benzoate
CID 4178970
4-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide
CID 2643480
N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 2245291
N-[2-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 4589331
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(4-tert-butylphenoxy)methyl]benzamide
CID 6164401
N-[2-(4-tert-butylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 27258854
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-chlorobenzamide
CID 4266940
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-(4-chlorophenyl)acetamide
CID 5187406
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide
CID 3887522
N-[2-[(2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 6079730

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide?
The IUPAC name of N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide (CID 3988496) is N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)NCC(=O)NN=Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide?
The InChIKey is MZSZECWIKSLXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-21(2,3)16-7-5-15(6-8-16)20(26)22-12-19(25)24-23-11-14-4-9-17-18(10-14)28-13-27-17/h4-11H,12-13H2,1-3H3,(H,22,26)(H,24,25).
What are the key properties of N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide?
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide has a molecular weight of 381.43 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide is sourced from PubChem (CID 3988496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).