N,N-diethyl-5-(3-methoxyphenyl)iminobenzo[a]phenoxazin-9-amine

C27H25N3O2 — CID 53484169

IUPACN,N-diethyl-5-(3-methoxyphenyl)iminobenzo[a]phenoxazin-9-amine
SMILESCCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4cccc(OC)c4)cc-3oc2c1
InChIInChI=1S/C27H25N3O2/c1-4-30(5-2)19-13-14-23-25(16-19)32-26-17-24(28-18-9-8-10-20(15-18)31-3)21-11-6-7-12-22(21)27(26)29-23/h6-17H,4-5H2,1-3H3/b28-24+
InChIKeyBRKALSCYVLLYOC-ZZIIXHQDSA-N
MW423.52 g/mol
LogP6.17
Rot. Bonds5

About N,N-diethyl-5-(3-methoxyphenyl)iminobenzo[a]phenoxazin-9-amine

N,N-diethyl-5-(3-methoxyphenyl)iminobenzo[a]phenoxazin-9-amine (PubChem CID 53484169) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is N,N-diethyl-5-(3-methoxyphenyl)iminobenzo[a]phenoxazin-9-amine.

Molecular Properties

Compound NameN,N-diethyl-5-(3-methoxyphenyl)iminobenzo[a]phenoxazin-9-amine
PubChem CID53484169
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC NameN,N-diethyl-5-(3-methoxyphenyl)iminobenzo[a]phenoxazin-9-amine
SMILESCCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4cccc(OC)c4)cc-3oc2c1
InChIInChI=1S/C27H25N3O2/c1-4-30(5-2)19-13-14-23-25(16-19)32-26-17-24(28-18-9-8-10-20(15-18)31-3)21-11-6-7-12-22(21)27(26)29-23/h6-17H,4-5H2,1-3H3/b28-24+
InChIKeyBRKALSCYVLLYOC-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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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5-(3-methoxyphenyl)iminobenzo[a]phenoxazin-9-amine?
The IUPAC name of N,N-diethyl-5-(3-methoxyphenyl)iminobenzo[a]phenoxazin-9-amine (CID 53484169) is N,N-diethyl-5-(3-methoxyphenyl)iminobenzo[a]phenoxazin-9-amine.
What is the SMILES notation for N,N-diethyl-5-(3-methoxyphenyl)iminobenzo[a]phenoxazin-9-amine?
The canonical SMILES for N,N-diethyl-5-(3-methoxyphenyl)iminobenzo[a]phenoxazin-9-amine is CCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4cccc(OC)c4)cc-3oc2c1.
What is the InChIKey of N,N-diethyl-5-(3-methoxyphenyl)iminobenzo[a]phenoxazin-9-amine?
The InChIKey is BRKALSCYVLLYOC-ZZIIXHQDSA-N. The full InChI is InChI=1S/C27H25N3O2/c1-4-30(5-2)19-13-14-23-25(16-19)32-26-17-24(28-18-9-8-10-20(15-18)31-3)21-11-6-7-12-22(21)27(26)29-23/h6-17H,4-5H2,1-3H3/b28-24+.
What are the key properties of N,N-diethyl-5-(3-methoxyphenyl)iminobenzo[a]phenoxazin-9-amine?
N,N-diethyl-5-(3-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-(3-methoxyphenyl)iminobenzo[a]phenoxazin-9-amine is sourced from PubChem (CID 53484169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).