5-(2-chlorophenyl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine

C26H22ClN3O — CID 56661665

IUPAC5-(2-chlorophenyl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine
SMILESCCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4ccccc4Cl)cc-3oc2c1
InChIInChI=1S/C26H22ClN3O/c1-3-30(4-2)17-13-14-22-24(15-17)31-25-16-23(28-21-12-8-7-11-20(21)27)18-9-5-6-10-19(18)26(25)29-22/h5-16H,3-4H2,1-2H3/b28-23+
InChIKeyGTSIWKKDDFNEIB-WEMUOSSPSA-N
MW427.94 g/mol
LogP6.82
Rot. Bonds4

About 5-(2-chlorophenyl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine

5-(2-chlorophenyl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine (PubChem CID 56661665) has the molecular formula C26H22ClN3O and a molecular weight of 427.94 g/mol. Its IUPAC name is 5-(2-chlorophenyl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine.

Molecular Properties

Compound Name5-(2-chlorophenyl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine
PubChem CID56661665
Molecular FormulaC26H22ClN3O
Molecular Weight427.94 g/mol
Exact Mass427.15
IUPAC Name5-(2-chlorophenyl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine
SMILESCCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4ccccc4Cl)cc-3oc2c1
InChIInChI=1S/C26H22ClN3O/c1-3-30(4-2)17-13-14-22-24(15-17)31-25-16-23(28-21-12-8-7-11-20(21)27)18-9-5-6-10-19(18)26(25)29-22/h5-16H,3-4H2,1-2H3/b28-23+
InChIKeyGTSIWKKDDFNEIB-WEMUOSSPSA-N
XLogP6.82
TPSA41.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.94
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine?
The IUPAC name of 5-(2-chlorophenyl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine (CID 56661665) is 5-(2-chlorophenyl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine.
What is the SMILES notation for 5-(2-chlorophenyl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine?
The canonical SMILES for 5-(2-chlorophenyl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine is CCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4ccccc4Cl)cc-3oc2c1.
What is the InChIKey of 5-(2-chlorophenyl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine?
The InChIKey is GTSIWKKDDFNEIB-WEMUOSSPSA-N. The full InChI is InChI=1S/C26H22ClN3O/c1-3-30(4-2)17-13-14-22-24(15-17)31-25-16-23(28-21-12-8-7-11-20(21)27)18-9-5-6-10-19(18)26(25)29-22/h5-16H,3-4H2,1-2H3/b28-23+.
What are the key properties of 5-(2-chlorophenyl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine?
5-(2-chlorophenyl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine has a molecular weight of 427.94 g/mol, XLogP of 6.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine is sourced from PubChem (CID 56661665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).