N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-methylbenzamide

C18H17N3O4 — CID 4096531

IUPACN-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC(=O)NN=Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H17N3O4/c1-12-3-2-4-14(7-12)18(23)19-10-17(22)21-20-9-13-5-6-15-16(8-13)25-11-24-15/h2-9H,10-11H2,1H3,(H,19,23)(H,21,22)
InChIKeyGUUJYRVJNQVALH-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.60
Rot. Bonds5

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

N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-methylbenzamide (PubChem CID 4096531) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-methylbenzamide
PubChem CID4096531
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC NameN-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC(=O)NN=Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H17N3O4/c1-12-3-2-4-14(7-12)18(23)19-10-17(22)21-20-9-13-5-6-15-16(8-13)25-11-24-15/h2-9H,10-11H2,1H3,(H,19,23)(H,21,22)
InChIKeyGUUJYRVJNQVALH-UHFFFAOYSA-N
XLogP1.60
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.60
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]-4-tert-butylbenzamide
CID 3988496
N-[2-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 4589331
4-[[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]benzoate
CID 4178970
N-[2-[(2Z)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 6105640
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-chlorobenzamide
CID 4266940
N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 2245291
N-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 135615922
[4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3554091
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-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 135613300
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
CID 3379561

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-methylbenzamide (CID 4096531) is N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-methylbenzamide is Cc1cccc(C(=O)NCC(=O)NN=Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-methylbenzamide?
The InChIKey is GUUJYRVJNQVALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-12-3-2-4-14(7-12)18(23)19-10-17(22)21-20-9-13-5-6-15-16(8-13)25-11-24-15/h2-9H,10-11H2,1H3,(H,19,23)(H,21,22).
What are the key properties of N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-methylbenzamide?
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-methylbenzamide has a molecular weight of 339.35 g/mol, XLogP of 1.60, 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]-3-methylbenzamide is sourced from PubChem (CID 4096531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).