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

C27H25N3O2 — CID 53484168

IUPACN,N-diethyl-5-(4-methoxyphenyl)iminobenzo[a]phenoxazin-9-amine
SMILESCCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4ccc(OC)cc4)cc-3oc2c1
InChIInChI=1S/C27H25N3O2/c1-4-30(5-2)19-12-15-23-25(16-19)32-26-17-24(28-18-10-13-20(31-3)14-11-18)21-8-6-7-9-22(21)27(26)29-23/h6-17H,4-5H2,1-3H3/b28-24+
InChIKeyYINRFVOFJFCKDI-ZZIIXHQDSA-N
MW423.52 g/mol
LogP6.17
Rot. Bonds5

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

N,N-diethyl-5-(4-methoxyphenyl)iminobenzo[a]phenoxazin-9-amine (PubChem CID 53484168) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is N,N-diethyl-5-(4-methoxyphenyl)iminobenzo[a]phenoxazin-9-amine.

Molecular Properties

Compound NameN,N-diethyl-5-(4-methoxyphenyl)iminobenzo[a]phenoxazin-9-amine
PubChem CID53484168
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC NameN,N-diethyl-5-(4-methoxyphenyl)iminobenzo[a]phenoxazin-9-amine
SMILESCCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4ccc(OC)cc4)cc-3oc2c1
InChIInChI=1S/C27H25N3O2/c1-4-30(5-2)19-12-15-23-25(16-19)32-26-17-24(28-18-10-13-20(31-3)14-11-18)21-8-6-7-9-22(21)27(26)29-23/h6-17H,4-5H2,1-3H3/b28-24+
InChIKeyYINRFVOFJFCKDI-ZZIIXHQDSA-N
XLogP6.17
TPSA50.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 56.17
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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Related Compounds

Nile Red
CID 65182
Phenoxazin-5-ium, 3-(diethylamino)-7-(dimethylamino)-2-methyl-, chloride (1:1)
CID 102162
Nile Blue 2B
CID 20520
Oxazine 170 perchlorate
CID 93338
(5Z)-N,N-diethyl-5-phenylimino-benzo[a]phenoxazin-9-amine
CID 5351537
(5Z)-N,N-diethyl-5-(p-tolylimino)benzo[a]phenoxazin-9-amine
CID 54583642
[9-(Diethylamino)benzo[a]phenoxazin-5-ylidene]-diethylazanium acetate
CID 45489190
(5Z)-N,N-diethyl-5-(3-methoxyphenyl)imino-benzo[a]phenoxazin-9-amine
CID 53484169
N,N-diethyl-5-phenyliminobenzo[a]phenoxazin-9-amine;hydrochloride
CID 54580677
N,N-diethyl-5-(4-methylphenyl)iminobenzo[a]phenoxazin-9-amine;hydrochloride
CID 54583641
(5Z)-5-(2-chlorophenyl)imino-N,N-diethyl-benzo[a]phenoxazin-9-amine
CID 56661665
(5Z)-5-(3-chlorophenyl)imino-N,N-diethyl-benzo[a]phenoxazin-9-amine
CID 56672030

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5-(4-methoxyphenyl)iminobenzo[a]phenoxazin-9-amine?
The IUPAC name of N,N-diethyl-5-(4-methoxyphenyl)iminobenzo[a]phenoxazin-9-amine (CID 53484168) is N,N-diethyl-5-(4-methoxyphenyl)iminobenzo[a]phenoxazin-9-amine.
What is the SMILES notation for N,N-diethyl-5-(4-methoxyphenyl)iminobenzo[a]phenoxazin-9-amine?
The canonical SMILES for N,N-diethyl-5-(4-methoxyphenyl)iminobenzo[a]phenoxazin-9-amine is CCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4ccc(OC)cc4)cc-3oc2c1.
What is the InChIKey of N,N-diethyl-5-(4-methoxyphenyl)iminobenzo[a]phenoxazin-9-amine?
The InChIKey is YINRFVOFJFCKDI-ZZIIXHQDSA-N. The full InChI is InChI=1S/C27H25N3O2/c1-4-30(5-2)19-12-15-23-25(16-19)32-26-17-24(28-18-10-13-20(31-3)14-11-18)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-methoxyphenyl)iminobenzo[a]phenoxazin-9-amine?
N,N-diethyl-5-(4-methoxyphenyl)iminobenzo[a]phenoxazin-9-amine has a molecular weight of 423.52 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-(4-methoxyphenyl)iminobenzo[a]phenoxazin-9-amine is sourced from PubChem (CID 53484168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).