1-N'-diazenyl-1-N-[2-[[3-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]oxymethyl]phenyl]-1-N'-methylethene-1,1-diamine

C22H23FN4O — CID 118907833

IUPAC1-N'-diazenyl-1-N-[2-[[3-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]oxymethyl]phenyl]-1-N'-methylethene-1,1-diamine
SMILES[H]/N=N/N(C)C(=C)Nc1ccccc1COC1=CC(c2ccc(F)cc2)=CCC1
InChIInChI=1S/C22H23FN4O/c1-16(27(2)26-24)25-22-9-4-3-6-19(22)15-28-21-8-5-7-18(14-21)17-10-12-20(23)13-11-17/h3-4,6-7,9-14,24-25H,1,5,8,15H2,2H3/b26-24+
InChIKeyCGZRTMOIQRNNHX-SHHOIMCASA-N
MW378.45 g/mol
LogP5.86
Rot. Bonds8

About 1-N'-diazenyl-1-N-[2-[[3-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]oxymethyl]phenyl]-1-N'-methylethene-1,1-diamine

1-N'-diazenyl-1-N-[2-[[3-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]oxymethyl]phenyl]-1-N'-methylethene-1,1-diamine (PubChem CID 118907833) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is 1-N'-diazenyl-1-N-[2-[[3-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]oxymethyl]phenyl]-1-N'-methylethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-diazenyl-1-N-[2-[[3-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]oxymethyl]phenyl]-1-N'-methylethene-1,1-diamine
PubChem CID118907833
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Name1-N'-diazenyl-1-N-[2-[[3-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]oxymethyl]phenyl]-1-N'-methylethene-1,1-diamine
SMILES[H]/N=N/N(C)C(=C)Nc1ccccc1COC1=CC(c2ccc(F)cc2)=CCC1
InChIInChI=1S/C22H23FN4O/c1-16(27(2)26-24)25-22-9-4-3-6-19(22)15-28-21-8-5-7-18(14-21)17-10-12-20(23)13-11-17/h3-4,6-7,9-14,24-25H,1,5,8,15H2,2H3/b26-24+
InChIKeyCGZRTMOIQRNNHX-SHHOIMCASA-N
XLogP5.86
TPSA60.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 1-N'-diazenyl-1-N-[2-[[3-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]oxymethyl]phenyl]-1-N'-methylethene-1,1-diamine?
The IUPAC name of 1-N'-diazenyl-1-N-[2-[[3-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]oxymethyl]phenyl]-1-N'-methylethene-1,1-diamine (CID 118907833) is 1-N'-diazenyl-1-N-[2-[[3-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]oxymethyl]phenyl]-1-N'-methylethene-1,1-diamine.
What is the SMILES notation for 1-N'-diazenyl-1-N-[2-[[3-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]oxymethyl]phenyl]-1-N'-methylethene-1,1-diamine?
The canonical SMILES for 1-N'-diazenyl-1-N-[2-[[3-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]oxymethyl]phenyl]-1-N'-methylethene-1,1-diamine is [H]/N=N/N(C)C(=C)Nc1ccccc1COC1=CC(c2ccc(F)cc2)=CCC1.
What is the InChIKey of 1-N'-diazenyl-1-N-[2-[[3-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]oxymethyl]phenyl]-1-N'-methylethene-1,1-diamine?
The InChIKey is CGZRTMOIQRNNHX-SHHOIMCASA-N. The full InChI is InChI=1S/C22H23FN4O/c1-16(27(2)26-24)25-22-9-4-3-6-19(22)15-28-21-8-5-7-18(14-21)17-10-12-20(23)13-11-17/h3-4,6-7,9-14,24-25H,1,5,8,15H2,2H3/b26-24+.
What are the key properties of 1-N'-diazenyl-1-N-[2-[[3-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]oxymethyl]phenyl]-1-N'-methylethene-1,1-diamine?
1-N'-diazenyl-1-N-[2-[[3-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]oxymethyl]phenyl]-1-N'-methylethene-1,1-diamine has a molecular weight of 378.45 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-diazenyl-1-N-[2-[[3-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]oxymethyl]phenyl]-1-N'-methylethene-1,1-diamine is sourced from PubChem (CID 118907833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).