N,N-diethyl-5-(4-methylphenyl)iminobenzo[a]phenoxazin-9-amine

C27H25N3O — CID 54583642

IUPACN,N-diethyl-5-(4-methylphenyl)iminobenzo[a]phenoxazin-9-amine
SMILESCCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4ccc(C)cc4)cc-3oc2c1
InChIInChI=1S/C27H25N3O/c1-4-30(5-2)20-14-15-23-25(16-20)31-26-17-24(28-19-12-10-18(3)11-13-19)21-8-6-7-9-22(21)27(26)29-23/h6-17H,4-5H2,1-3H3/b28-24+
InChIKeyQEUAYXZPFJSYLQ-ZZIIXHQDSA-N
MW407.52 g/mol
LogP6.47
Rot. Bonds4

About N,N-diethyl-5-(4-methylphenyl)iminobenzo[a]phenoxazin-9-amine

N,N-diethyl-5-(4-methylphenyl)iminobenzo[a]phenoxazin-9-amine (PubChem CID 54583642) has the molecular formula C27H25N3O and a molecular weight of 407.52 g/mol. Its IUPAC name is N,N-diethyl-5-(4-methylphenyl)iminobenzo[a]phenoxazin-9-amine.

Molecular Properties

Compound NameN,N-diethyl-5-(4-methylphenyl)iminobenzo[a]phenoxazin-9-amine
PubChem CID54583642
Molecular FormulaC27H25N3O
Molecular Weight407.52 g/mol
Exact Mass407.20
IUPAC NameN,N-diethyl-5-(4-methylphenyl)iminobenzo[a]phenoxazin-9-amine
SMILESCCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4ccc(C)cc4)cc-3oc2c1
InChIInChI=1S/C27H25N3O/c1-4-30(5-2)20-14-15-23-25(16-20)31-26-17-24(28-19-12-10-18(3)11-13-19)21-8-6-7-9-22(21)27(26)29-23/h6-17H,4-5H2,1-3H3/b28-24+
InChIKeyQEUAYXZPFJSYLQ-ZZIIXHQDSA-N
XLogP6.47
TPSA41.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 56.47
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 N,N-diethyl-5-(4-methylphenyl)iminobenzo[a]phenoxazin-9-amine?
The IUPAC name of N,N-diethyl-5-(4-methylphenyl)iminobenzo[a]phenoxazin-9-amine (CID 54583642) is N,N-diethyl-5-(4-methylphenyl)iminobenzo[a]phenoxazin-9-amine.
What is the SMILES notation for N,N-diethyl-5-(4-methylphenyl)iminobenzo[a]phenoxazin-9-amine?
The canonical SMILES for N,N-diethyl-5-(4-methylphenyl)iminobenzo[a]phenoxazin-9-amine is CCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4ccc(C)cc4)cc-3oc2c1.
What is the InChIKey of N,N-diethyl-5-(4-methylphenyl)iminobenzo[a]phenoxazin-9-amine?
The InChIKey is QEUAYXZPFJSYLQ-ZZIIXHQDSA-N. The full InChI is InChI=1S/C27H25N3O/c1-4-30(5-2)20-14-15-23-25(16-20)31-26-17-24(28-19-12-10-18(3)11-13-19)21-8-6-7-9-22(21)27(26)29-23/h6-17H,4-5H2,1-3H3/b28-24+.
What are the key properties of N,N-diethyl-5-(4-methylphenyl)iminobenzo[a]phenoxazin-9-amine?
N,N-diethyl-5-(4-methylphenyl)iminobenzo[a]phenoxazin-9-amine has a molecular weight of 407.52 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-(4-methylphenyl)iminobenzo[a]phenoxazin-9-amine is sourced from PubChem (CID 54583642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).