N-benzyl-4-diazo-2,5-diethoxycyclohex-2-en-1-imine

C17H21N3O2 — CID 57123772

IUPACN-benzyl-4-diazo-2,5-diethoxycyclohex-2-en-1-imine
SMILESCCOC1=CC(=[N+]=[N-])C(OCC)C/C1=N\Cc1ccccc1
InChIInChI=1S/C17H21N3O2/c1-3-21-16-11-15(20-18)17(22-4-2)10-14(16)19-12-13-8-6-5-7-9-13/h5-9,11,17H,3-4,10,12H2,1-2H3/b19-14+
InChIKeyYLGDRJJDKAANEG-XMHGGMMESA-N
MW299.37 g/mol
LogP3.03
Rot. Bonds6

About N-benzyl-4-diazo-2,5-diethoxycyclohex-2-en-1-imine

N-benzyl-4-diazo-2,5-diethoxycyclohex-2-en-1-imine (PubChem CID 57123772) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is N-benzyl-4-diazo-2,5-diethoxycyclohex-2-en-1-imine.

Molecular Properties

Compound NameN-benzyl-4-diazo-2,5-diethoxycyclohex-2-en-1-imine
PubChem CID57123772
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC NameN-benzyl-4-diazo-2,5-diethoxycyclohex-2-en-1-imine
SMILESCCOC1=CC(=[N+]=[N-])C(OCC)C/C1=N\Cc1ccccc1
InChIInChI=1S/C17H21N3O2/c1-3-21-16-11-15(20-18)17(22-4-2)10-14(16)19-12-13-8-6-5-7-9-13/h5-9,11,17H,3-4,10,12H2,1-2H3/b19-14+
InChIKeyYLGDRJJDKAANEG-XMHGGMMESA-N
XLogP3.03
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze N-benzyl-4-diazo-2,5-diethoxycyclohex-2-en-1-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-4-methoxycyclohexan-1-imine
CID 19962576
N-benzyl-4-diazo-2-ethoxy-N-methylcyclohexa-1,5-dien-1-amine
CID 20529301
N-benzyl-2,5-dibutoxy-4-diazo-N-ethylcyclohexa-2,5-dien-1-amine
CID 21470638
N-benzyl-2,5-dibutoxy-4-diazo-N-ethylcyclohexa-1,5-dien-1-amine
CID 88387479
N-benzyl-4-diazo-2,5-diethoxy-N-ethylcyclohexa-1,5-dien-1-amine
CID 88448201
N-benzyl-4-diazo-2,5-diethoxycyclohexa-1,5-dien-1-amine
CID 88448782
N-benzyl-2,6-dimethyl-2,3-dihydropyran-4-imine
CID 91047556
N-benzyl-2,5-dibutoxy-4-diazo-N-ethoxycyclohexa-1,5-dien-1-amine
CID 139688012
2,4-diethyl-8-methoxy-2-methyl-N-(1-phenylethyl)quinolin-6-imine
CID 171819501
8-methoxy-2,2,4-trimethyl-N-[(1R)-1-phenylethyl]quinolin-6-imine
CID 171819655
8-methoxy-2,2,4-trimethyl-N-(1-phenylethyl)quinolin-6-imine
CID 172324182
Benzyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium
CID 4256414

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-diazo-2,5-diethoxycyclohex-2-en-1-imine?
The IUPAC name of N-benzyl-4-diazo-2,5-diethoxycyclohex-2-en-1-imine (CID 57123772) is N-benzyl-4-diazo-2,5-diethoxycyclohex-2-en-1-imine.
What is the SMILES notation for N-benzyl-4-diazo-2,5-diethoxycyclohex-2-en-1-imine?
The canonical SMILES for N-benzyl-4-diazo-2,5-diethoxycyclohex-2-en-1-imine is CCOC1=CC(=[N+]=[N-])C(OCC)C/C1=N\Cc1ccccc1.
What is the InChIKey of N-benzyl-4-diazo-2,5-diethoxycyclohex-2-en-1-imine?
The InChIKey is YLGDRJJDKAANEG-XMHGGMMESA-N. The full InChI is InChI=1S/C17H21N3O2/c1-3-21-16-11-15(20-18)17(22-4-2)10-14(16)19-12-13-8-6-5-7-9-13/h5-9,11,17H,3-4,10,12H2,1-2H3/b19-14+.
What are the key properties of N-benzyl-4-diazo-2,5-diethoxycyclohex-2-en-1-imine?
N-benzyl-4-diazo-2,5-diethoxycyclohex-2-en-1-imine has a molecular weight of 299.37 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-diazo-2,5-diethoxycyclohex-2-en-1-imine is sourced from PubChem (CID 57123772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).