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

C27H26ClN3O — CID 54583641

IUPACN,N-diethyl-5-(4-methylphenyl)iminobenzo[a]phenoxazin-9-amine;hydrochloride
SMILESCCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4ccc(C)cc4)cc-3oc2c1.Cl
InChIInChI=1S/C27H25N3O.ClH/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;1H/b28-24+;
InChIKeyKWSKDXPLYVPOFU-YTGAECEWSA-N
MW443.98 g/mol
LogP6.89
Rot. Bonds4

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

N,N-diethyl-5-(4-methylphenyl)iminobenzo[a]phenoxazin-9-amine;hydrochloride (PubChem CID 54583641) has the molecular formula C27H26ClN3O and a molecular weight of 443.98 g/mol. Its IUPAC name is N,N-diethyl-5-(4-methylphenyl)iminobenzo[a]phenoxazin-9-amine;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-5-(4-methylphenyl)iminobenzo[a]phenoxazin-9-amine;hydrochloride
PubChem CID54583641
Molecular FormulaC27H26ClN3O
Molecular Weight443.98 g/mol
Exact Mass443.18
IUPAC NameN,N-diethyl-5-(4-methylphenyl)iminobenzo[a]phenoxazin-9-amine;hydrochloride
SMILESCCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4ccc(C)cc4)cc-3oc2c1.Cl
InChIInChI=1S/C27H25N3O.ClH/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;1H/b28-24+;
InChIKeyKWSKDXPLYVPOFU-YTGAECEWSA-N
XLogP6.89
TPSA41.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.98
LogP ≤ 56.89
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;hydrochloride?
The IUPAC name of N,N-diethyl-5-(4-methylphenyl)iminobenzo[a]phenoxazin-9-amine;hydrochloride (CID 54583641) is N,N-diethyl-5-(4-methylphenyl)iminobenzo[a]phenoxazin-9-amine;hydrochloride.
What is the SMILES notation for N,N-diethyl-5-(4-methylphenyl)iminobenzo[a]phenoxazin-9-amine;hydrochloride?
The canonical SMILES for N,N-diethyl-5-(4-methylphenyl)iminobenzo[a]phenoxazin-9-amine;hydrochloride is CCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4ccc(C)cc4)cc-3oc2c1.Cl.
What is the InChIKey of N,N-diethyl-5-(4-methylphenyl)iminobenzo[a]phenoxazin-9-amine;hydrochloride?
The InChIKey is KWSKDXPLYVPOFU-YTGAECEWSA-N. The full InChI is InChI=1S/C27H25N3O.ClH/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;1H/b28-24+;.
What are the key properties of N,N-diethyl-5-(4-methylphenyl)iminobenzo[a]phenoxazin-9-amine;hydrochloride?
N,N-diethyl-5-(4-methylphenyl)iminobenzo[a]phenoxazin-9-amine;hydrochloride has a molecular weight of 443.98 g/mol, XLogP of 6.89, 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;hydrochloride is sourced from PubChem (CID 54583641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).