4-N-(2-tert-butyl-5-heptoxy-6-methoxyquinolin-8-yl)pentane-1,4-diamine

C26H43N3O2 — CID 171342792

IUPAC4-N-(2-tert-butyl-5-heptoxy-6-methoxyquinolin-8-yl)pentane-1,4-diamine
SMILESCCCCCCCOc1c(OC)cc(NC(C)CCCN)c2nc(C(C)(C)C)ccc12
InChIInChI=1S/C26H43N3O2/c1-7-8-9-10-11-17-31-25-20-14-15-23(26(3,4)5)29-24(20)21(18-22(25)30-6)28-19(2)13-12-16-27/h14-15,18-19,28H,7-13,16-17,27H2,1-6H3
InChIKeyOQXKHHSEDFTQTJ-UHFFFAOYSA-N
MW429.65 g/mol
LogP6.43
Rot. Bonds13

About 4-N-(2-tert-butyl-5-heptoxy-6-methoxyquinolin-8-yl)pentane-1,4-diamine

4-N-(2-tert-butyl-5-heptoxy-6-methoxyquinolin-8-yl)pentane-1,4-diamine (PubChem CID 171342792) has the molecular formula C26H43N3O2 and a molecular weight of 429.65 g/mol. Its IUPAC name is 4-N-(2-tert-butyl-5-heptoxy-6-methoxyquinolin-8-yl)pentane-1,4-diamine.

Molecular Properties

Compound Name4-N-(2-tert-butyl-5-heptoxy-6-methoxyquinolin-8-yl)pentane-1,4-diamine
PubChem CID171342792
Molecular FormulaC26H43N3O2
Molecular Weight429.65 g/mol
Exact Mass429.34
IUPAC Name4-N-(2-tert-butyl-5-heptoxy-6-methoxyquinolin-8-yl)pentane-1,4-diamine
SMILESCCCCCCCOc1c(OC)cc(NC(C)CCCN)c2nc(C(C)(C)C)ccc12
InChIInChI=1S/C26H43N3O2/c1-7-8-9-10-11-17-31-25-20-14-15-23(26(3,4)5)29-24(20)21(18-22(25)30-6)28-19(2)13-12-16-27/h14-15,18-19,28H,7-13,16-17,27H2,1-6H3
InChIKeyOQXKHHSEDFTQTJ-UHFFFAOYSA-N
XLogP6.43
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-tert-butyl-5-heptoxy-6-methoxyquinolin-8-yl)pentane-1,4-diamine?
The IUPAC name of 4-N-(2-tert-butyl-5-heptoxy-6-methoxyquinolin-8-yl)pentane-1,4-diamine (CID 171342792) is 4-N-(2-tert-butyl-5-heptoxy-6-methoxyquinolin-8-yl)pentane-1,4-diamine.
What is the SMILES notation for 4-N-(2-tert-butyl-5-heptoxy-6-methoxyquinolin-8-yl)pentane-1,4-diamine?
The canonical SMILES for 4-N-(2-tert-butyl-5-heptoxy-6-methoxyquinolin-8-yl)pentane-1,4-diamine is CCCCCCCOc1c(OC)cc(NC(C)CCCN)c2nc(C(C)(C)C)ccc12.
What is the InChIKey of 4-N-(2-tert-butyl-5-heptoxy-6-methoxyquinolin-8-yl)pentane-1,4-diamine?
The InChIKey is OQXKHHSEDFTQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O2/c1-7-8-9-10-11-17-31-25-20-14-15-23(26(3,4)5)29-24(20)21(18-22(25)30-6)28-19(2)13-12-16-27/h14-15,18-19,28H,7-13,16-17,27H2,1-6H3.
What are the key properties of 4-N-(2-tert-butyl-5-heptoxy-6-methoxyquinolin-8-yl)pentane-1,4-diamine?
4-N-(2-tert-butyl-5-heptoxy-6-methoxyquinolin-8-yl)pentane-1,4-diamine has a molecular weight of 429.65 g/mol, XLogP of 6.43, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-tert-butyl-5-heptoxy-6-methoxyquinolin-8-yl)pentane-1,4-diamine is sourced from PubChem (CID 171342792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).