2-(diethylaminomethyl)-4-[(2,3-dimethylpyrido[3,2-f]quinoxalin-10-yl)amino]phenol

C24H27N5O — CID 135507191

IUPAC2-(diethylaminomethyl)-4-[(2,3-dimethylpyrido[3,2-f]quinoxalin-10-yl)amino]phenol
SMILESCCN(CC)Cc1cc(Nc2ccnc3ccc4nc(C)c(C)nc4c23)ccc1O
InChIInChI=1S/C24H27N5O/c1-5-29(6-2)14-17-13-18(7-10-22(17)30)28-20-11-12-25-19-8-9-21-24(23(19)20)27-16(4)15(3)26-21/h7-13,30H,5-6,14H2,1-4H3,(H,25,28)
InChIKeyDKKTUVDCEJKCSX-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.09
Rot. Bonds6

About 2-(diethylaminomethyl)-4-[(2,3-dimethylpyrido[3,2-f]quinoxalin-10-yl)amino]phenol

2-(diethylaminomethyl)-4-[(2,3-dimethylpyrido[3,2-f]quinoxalin-10-yl)amino]phenol (PubChem CID 135507191) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-(diethylaminomethyl)-4-[(2,3-dimethylpyrido[3,2-f]quinoxalin-10-yl)amino]phenol.

Molecular Properties

Compound Name2-(diethylaminomethyl)-4-[(2,3-dimethylpyrido[3,2-f]quinoxalin-10-yl)amino]phenol
PubChem CID135507191
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name2-(diethylaminomethyl)-4-[(2,3-dimethylpyrido[3,2-f]quinoxalin-10-yl)amino]phenol
SMILESCCN(CC)Cc1cc(Nc2ccnc3ccc4nc(C)c(C)nc4c23)ccc1O
InChIInChI=1S/C24H27N5O/c1-5-29(6-2)14-17-13-18(7-10-22(17)30)28-20-11-12-25-19-8-9-21-24(23(19)20)27-16(4)15(3)26-21/h7-13,30H,5-6,14H2,1-4H3,(H,25,28)
InChIKeyDKKTUVDCEJKCSX-UHFFFAOYSA-N
XLogP5.09
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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 2-(diethylaminomethyl)-4-[(2,3-dimethylpyrido[3,2-f]quinoxalin-10-yl)amino]phenol?
The IUPAC name of 2-(diethylaminomethyl)-4-[(2,3-dimethylpyrido[3,2-f]quinoxalin-10-yl)amino]phenol (CID 135507191) is 2-(diethylaminomethyl)-4-[(2,3-dimethylpyrido[3,2-f]quinoxalin-10-yl)amino]phenol.
What is the SMILES notation for 2-(diethylaminomethyl)-4-[(2,3-dimethylpyrido[3,2-f]quinoxalin-10-yl)amino]phenol?
The canonical SMILES for 2-(diethylaminomethyl)-4-[(2,3-dimethylpyrido[3,2-f]quinoxalin-10-yl)amino]phenol is CCN(CC)Cc1cc(Nc2ccnc3ccc4nc(C)c(C)nc4c23)ccc1O.
What is the InChIKey of 2-(diethylaminomethyl)-4-[(2,3-dimethylpyrido[3,2-f]quinoxalin-10-yl)amino]phenol?
The InChIKey is DKKTUVDCEJKCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c1-5-29(6-2)14-17-13-18(7-10-22(17)30)28-20-11-12-25-19-8-9-21-24(23(19)20)27-16(4)15(3)26-21/h7-13,30H,5-6,14H2,1-4H3,(H,25,28).
What are the key properties of 2-(diethylaminomethyl)-4-[(2,3-dimethylpyrido[3,2-f]quinoxalin-10-yl)amino]phenol?
2-(diethylaminomethyl)-4-[(2,3-dimethylpyrido[3,2-f]quinoxalin-10-yl)amino]phenol has a molecular weight of 401.51 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylaminomethyl)-4-[(2,3-dimethylpyrido[3,2-f]quinoxalin-10-yl)amino]phenol is sourced from PubChem (CID 135507191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).