4-N-[5-(4-chlorophenoxy)-6-methoxy-2-methylquinolin-8-yl]pentane-1,4-diamine

C22H26ClN3O2 — CID 70695496

IUPAC4-N-[5-(4-chlorophenoxy)-6-methoxy-2-methylquinolin-8-yl]pentane-1,4-diamine
SMILESCOc1cc(NC(C)CCCN)c2nc(C)ccc2c1Oc1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN3O2/c1-14(5-4-12-24)25-19-13-20(27-3)22(18-11-6-15(2)26-21(18)19)28-17-9-7-16(23)8-10-17/h6-11,13-14,25H,4-5,12,24H2,1-3H3
InChIKeyVSBOVSMTSGSQJU-UHFFFAOYSA-N
MW399.92 g/mol
LogP5.54
Rot. Bonds8

About 4-N-[5-(4-chlorophenoxy)-6-methoxy-2-methylquinolin-8-yl]pentane-1,4-diamine

4-N-[5-(4-chlorophenoxy)-6-methoxy-2-methylquinolin-8-yl]pentane-1,4-diamine (PubChem CID 70695496) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 4-N-[5-(4-chlorophenoxy)-6-methoxy-2-methylquinolin-8-yl]pentane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-(4-chlorophenoxy)-6-methoxy-2-methylquinolin-8-yl]pentane-1,4-diamine
PubChem CID70695496
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name4-N-[5-(4-chlorophenoxy)-6-methoxy-2-methylquinolin-8-yl]pentane-1,4-diamine
SMILESCOc1cc(NC(C)CCCN)c2nc(C)ccc2c1Oc1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN3O2/c1-14(5-4-12-24)25-19-13-20(27-3)22(18-11-6-15(2)26-21(18)19)28-17-9-7-16(23)8-10-17/h6-11,13-14,25H,4-5,12,24H2,1-3H3
InChIKeyVSBOVSMTSGSQJU-UHFFFAOYSA-N
XLogP5.54
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.92
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-(4-chlorophenoxy)-6-methoxy-2-methylquinolin-8-yl]pentane-1,4-diamine?
The IUPAC name of 4-N-[5-(4-chlorophenoxy)-6-methoxy-2-methylquinolin-8-yl]pentane-1,4-diamine (CID 70695496) is 4-N-[5-(4-chlorophenoxy)-6-methoxy-2-methylquinolin-8-yl]pentane-1,4-diamine.
What is the SMILES notation for 4-N-[5-(4-chlorophenoxy)-6-methoxy-2-methylquinolin-8-yl]pentane-1,4-diamine?
The canonical SMILES for 4-N-[5-(4-chlorophenoxy)-6-methoxy-2-methylquinolin-8-yl]pentane-1,4-diamine is COc1cc(NC(C)CCCN)c2nc(C)ccc2c1Oc1ccc(Cl)cc1.
What is the InChIKey of 4-N-[5-(4-chlorophenoxy)-6-methoxy-2-methylquinolin-8-yl]pentane-1,4-diamine?
The InChIKey is VSBOVSMTSGSQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-14(5-4-12-24)25-19-13-20(27-3)22(18-11-6-15(2)26-21(18)19)28-17-9-7-16(23)8-10-17/h6-11,13-14,25H,4-5,12,24H2,1-3H3.
What are the key properties of 4-N-[5-(4-chlorophenoxy)-6-methoxy-2-methylquinolin-8-yl]pentane-1,4-diamine?
4-N-[5-(4-chlorophenoxy)-6-methoxy-2-methylquinolin-8-yl]pentane-1,4-diamine has a molecular weight of 399.92 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-(4-chlorophenoxy)-6-methoxy-2-methylquinolin-8-yl]pentane-1,4-diamine is sourced from PubChem (CID 70695496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).