methyl N-[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl]carbamate

C17H17N3O3 — CID 60527308

IUPACmethyl N-[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)NN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H17N3O3/c1-23-17(22)18-12-15(21)19-20-16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,18,22)(H,19,21)
InChIKeyXJCOGPGOFNXKPS-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.91
Rot. Bonds5

About methyl N-[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl]carbamate

methyl N-[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl]carbamate (PubChem CID 60527308) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl N-[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl]carbamate
PubChem CID60527308
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Namemethyl N-[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)NN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H17N3O3/c1-23-17(22)18-12-15(21)19-20-16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,18,22)(H,19,21)
InChIKeyXJCOGPGOFNXKPS-UHFFFAOYSA-N
XLogP1.91
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 methyl N-[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl]carbamate (CID 60527308) is methyl N-[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl]carbamate is COC(=O)NCC(=O)NN=C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl]carbamate?
The InChIKey is XJCOGPGOFNXKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-23-17(22)18-12-15(21)19-20-16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,18,22)(H,19,21).
What are the key properties of methyl N-[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl]carbamate?
methyl N-[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl]carbamate has a molecular weight of 311.34 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 60527308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).