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

C18H17N3O5 — CID 6870706

IUPACN-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCC(=O)N/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N3O5/c1-24-14-5-3-2-4-13(14)18(23)19-10-17(22)21-20-9-12-6-7-15-16(8-12)26-11-25-15/h2-9H,10-11H2,1H3,(H,19,23)(H,21,22)/b20-9+
InChIKeyLBUAXYZDSZAGDP-AWQFTUOYSA-N
MW355.35 g/mol
LogP1.30
Rot. Bonds6

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

N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-methoxybenzamide (PubChem CID 6870706) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-methoxybenzamide
PubChem CID6870706
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC NameN-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCC(=O)N/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N3O5/c1-24-14-5-3-2-4-13(14)18(23)19-10-17(22)21-20-9-12-6-7-15-16(8-12)26-11-25-15/h2-9H,10-11H2,1H3,(H,19,23)(H,21,22)/b20-9+
InChIKeyLBUAXYZDSZAGDP-AWQFTUOYSA-N
XLogP1.30
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-methoxybenzamide?
The IUPAC name of N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-methoxybenzamide (CID 6870706) is N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-methoxybenzamide.
What is the SMILES notation for N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-methoxybenzamide?
The canonical SMILES for N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCC(=O)N/N=C/c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-methoxybenzamide?
The InChIKey is LBUAXYZDSZAGDP-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-24-14-5-3-2-4-13(14)18(23)19-10-17(22)21-20-9-12-6-7-15-16(8-12)26-11-25-15/h2-9H,10-11H2,1H3,(H,19,23)(H,21,22)/b20-9+.
What are the key properties of N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-methoxybenzamide?
N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-methoxybenzamide has a molecular weight of 355.35 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-methoxybenzamide is sourced from PubChem (CID 6870706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).