N,N-diethyl-3-methyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine

C26H24N4O — CID 70914310

IUPACN,N-diethyl-3-methyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine
SMILESCCN(CC)c1ccc2nc3c4ccc(C)cc4c(=Nc4ccccn4)cc-3oc2c1
InChIInChI=1S/C26H24N4O/c1-4-30(5-2)18-10-12-21-23(15-18)31-24-16-22(28-25-8-6-7-13-27-25)20-14-17(3)9-11-19(20)26(24)29-21/h6-16H,4-5H2,1-3H3
InChIKeySITKMJXEFKZTEG-UHFFFAOYSA-N
MW408.51 g/mol
LogP5.87
Rot. Bonds4

About N,N-diethyl-3-methyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine

N,N-diethyl-3-methyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine (PubChem CID 70914310) has the molecular formula C26H24N4O and a molecular weight of 408.51 g/mol. Its IUPAC name is N,N-diethyl-3-methyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine.

Molecular Properties

Compound NameN,N-diethyl-3-methyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine
PubChem CID70914310
Molecular FormulaC26H24N4O
Molecular Weight408.51 g/mol
Exact Mass408.20
IUPAC NameN,N-diethyl-3-methyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine
SMILESCCN(CC)c1ccc2nc3c4ccc(C)cc4c(=Nc4ccccn4)cc-3oc2c1
InChIInChI=1S/C26H24N4O/c1-4-30(5-2)18-10-12-21-23(15-18)31-24-16-22(28-25-8-6-7-13-27-25)20-14-17(3)9-11-19(20)26(24)29-21/h6-16H,4-5H2,1-3H3
InChIKeySITKMJXEFKZTEG-UHFFFAOYSA-N
XLogP5.87
TPSA54.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.51
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-3-methyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine?
The IUPAC name of N,N-diethyl-3-methyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine (CID 70914310) is N,N-diethyl-3-methyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine.
What is the SMILES notation for N,N-diethyl-3-methyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine?
The canonical SMILES for N,N-diethyl-3-methyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine is CCN(CC)c1ccc2nc3c4ccc(C)cc4c(=Nc4ccccn4)cc-3oc2c1.
What is the InChIKey of N,N-diethyl-3-methyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine?
The InChIKey is SITKMJXEFKZTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O/c1-4-30(5-2)18-10-12-21-23(15-18)31-24-16-22(28-25-8-6-7-13-27-25)20-14-17(3)9-11-19(20)26(24)29-21/h6-16H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-3-methyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine?
N,N-diethyl-3-methyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine has a molecular weight of 408.51 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-methyl-5-pyridin-2-yliminobenzo[a]phenoxazin-9-amine is sourced from PubChem (CID 70914310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).