5-N-(7-chloroquinolin-4-yl)-2-N-[3-(diethylamino)propyl]-1,3-benzoxazole-2,5-diamine

C23H26ClN5O — CID 122185666

IUPAC5-N-(7-chloroquinolin-4-yl)-2-N-[3-(diethylamino)propyl]-1,3-benzoxazole-2,5-diamine
SMILESCCN(CC)CCCNc1nc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2o1
InChIInChI=1S/C23H26ClN5O/c1-3-29(4-2)13-5-11-26-23-28-21-15-17(7-9-22(21)30-23)27-19-10-12-25-20-14-16(24)6-8-18(19)20/h6-10,12,14-15H,3-5,11,13H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyRKLRKZAILXRLCD-UHFFFAOYSA-N
MW423.95 g/mol
LogP5.92
Rot. Bonds9

About 5-N-(7-chloroquinolin-4-yl)-2-N-[3-(diethylamino)propyl]-1,3-benzoxazole-2,5-diamine

5-N-(7-chloroquinolin-4-yl)-2-N-[3-(diethylamino)propyl]-1,3-benzoxazole-2,5-diamine (PubChem CID 122185666) has the molecular formula C23H26ClN5O and a molecular weight of 423.95 g/mol. Its IUPAC name is 5-N-(7-chloroquinolin-4-yl)-2-N-[3-(diethylamino)propyl]-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name5-N-(7-chloroquinolin-4-yl)-2-N-[3-(diethylamino)propyl]-1,3-benzoxazole-2,5-diamine
PubChem CID122185666
Molecular FormulaC23H26ClN5O
Molecular Weight423.95 g/mol
Exact Mass423.18
IUPAC Name5-N-(7-chloroquinolin-4-yl)-2-N-[3-(diethylamino)propyl]-1,3-benzoxazole-2,5-diamine
SMILESCCN(CC)CCCNc1nc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2o1
InChIInChI=1S/C23H26ClN5O/c1-3-29(4-2)13-5-11-26-23-28-21-15-17(7-9-22(21)30-23)27-19-10-12-25-20-14-16(24)6-8-18(19)20/h6-10,12,14-15H,3-5,11,13H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyRKLRKZAILXRLCD-UHFFFAOYSA-N
XLogP5.92
TPSA66.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.95
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-N-(7-chloroquinolin-4-yl)-2-N-[3-(diethylamino)propyl]-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 5-N-(7-chloroquinolin-4-yl)-2-N-[3-(diethylamino)propyl]-1,3-benzoxazole-2,5-diamine (CID 122185666) is 5-N-(7-chloroquinolin-4-yl)-2-N-[3-(diethylamino)propyl]-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 5-N-(7-chloroquinolin-4-yl)-2-N-[3-(diethylamino)propyl]-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 5-N-(7-chloroquinolin-4-yl)-2-N-[3-(diethylamino)propyl]-1,3-benzoxazole-2,5-diamine is CCN(CC)CCCNc1nc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2o1.
What is the InChIKey of 5-N-(7-chloroquinolin-4-yl)-2-N-[3-(diethylamino)propyl]-1,3-benzoxazole-2,5-diamine?
The InChIKey is RKLRKZAILXRLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O/c1-3-29(4-2)13-5-11-26-23-28-21-15-17(7-9-22(21)30-23)27-19-10-12-25-20-14-16(24)6-8-18(19)20/h6-10,12,14-15H,3-5,11,13H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of 5-N-(7-chloroquinolin-4-yl)-2-N-[3-(diethylamino)propyl]-1,3-benzoxazole-2,5-diamine?
5-N-(7-chloroquinolin-4-yl)-2-N-[3-(diethylamino)propyl]-1,3-benzoxazole-2,5-diamine has a molecular weight of 423.95 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(7-chloroquinolin-4-yl)-2-N-[3-(diethylamino)propyl]-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 122185666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).