tert-butyl N-[3-oxo-3-[(2E)-2-(quinoxalin-6-ylmethylidene)hydrazinyl]propyl]carbamate

C17H21N5O3 — CID 6889765

IUPACtert-butyl N-[3-oxo-3-[(2E)-2-(quinoxalin-6-ylmethylidene)hydrazinyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N/N=C/c1ccc2nccnc2c1
InChIInChI=1S/C17H21N5O3/c1-17(2,3)25-16(24)20-7-6-15(23)22-21-11-12-4-5-13-14(10-12)19-9-8-18-13/h4-5,8-11H,6-7H2,1-3H3,(H,20,24)(H,22,23)/b21-11+
InChIKeyFWKKEUUZMZHINJ-SRZZPIQSSA-N
MW343.39 g/mol
LogP1.99
Rot. Bonds5

About tert-butyl N-[3-oxo-3-[(2E)-2-(quinoxalin-6-ylmethylidene)hydrazinyl]propyl]carbamate

tert-butyl N-[3-oxo-3-[(2E)-2-(quinoxalin-6-ylmethylidene)hydrazinyl]propyl]carbamate (PubChem CID 6889765) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is tert-butyl N-[3-oxo-3-[(2E)-2-(quinoxalin-6-ylmethylidene)hydrazinyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-oxo-3-[(2E)-2-(quinoxalin-6-ylmethylidene)hydrazinyl]propyl]carbamate
PubChem CID6889765
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Nametert-butyl N-[3-oxo-3-[(2E)-2-(quinoxalin-6-ylmethylidene)hydrazinyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N/N=C/c1ccc2nccnc2c1
InChIInChI=1S/C17H21N5O3/c1-17(2,3)25-16(24)20-7-6-15(23)22-21-11-12-4-5-13-14(10-12)19-9-8-18-13/h4-5,8-11H,6-7H2,1-3H3,(H,20,24)(H,22,23)/b21-11+
InChIKeyFWKKEUUZMZHINJ-SRZZPIQSSA-N
XLogP1.99
TPSA105.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.99
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 tert-butyl N-[3-oxo-3-[(2E)-2-(quinoxalin-6-ylmethylidene)hydrazinyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-oxo-3-[(2E)-2-(quinoxalin-6-ylmethylidene)hydrazinyl]propyl]carbamate (CID 6889765) is tert-butyl N-[3-oxo-3-[(2E)-2-(quinoxalin-6-ylmethylidene)hydrazinyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-oxo-3-[(2E)-2-(quinoxalin-6-ylmethylidene)hydrazinyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-oxo-3-[(2E)-2-(quinoxalin-6-ylmethylidene)hydrazinyl]propyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N/N=C/c1ccc2nccnc2c1.
What is the InChIKey of tert-butyl N-[3-oxo-3-[(2E)-2-(quinoxalin-6-ylmethylidene)hydrazinyl]propyl]carbamate?
The InChIKey is FWKKEUUZMZHINJ-SRZZPIQSSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-17(2,3)25-16(24)20-7-6-15(23)22-21-11-12-4-5-13-14(10-12)19-9-8-18-13/h4-5,8-11H,6-7H2,1-3H3,(H,20,24)(H,22,23)/b21-11+.
What are the key properties of tert-butyl N-[3-oxo-3-[(2E)-2-(quinoxalin-6-ylmethylidene)hydrazinyl]propyl]carbamate?
tert-butyl N-[3-oxo-3-[(2E)-2-(quinoxalin-6-ylmethylidene)hydrazinyl]propyl]carbamate has a molecular weight of 343.39 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-oxo-3-[(2E)-2-(quinoxalin-6-ylmethylidene)hydrazinyl]propyl]carbamate is sourced from PubChem (CID 6889765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).