4-N-[4-[(5-butoxy-4-ethyl-6-methoxyquinolin-8-yl)amino]pentyl]pentane-1,4-diamine;hydrochloride

C26H45ClN4O2 — CID 90665532

IUPAC4-N-[4-[(5-butoxy-4-ethyl-6-methoxyquinolin-8-yl)amino]pentyl]pentane-1,4-diamine;hydrochloride
SMILESCCCCOc1c(OC)cc(NC(C)CCCNC(C)CCCN)c2nccc(CC)c12.Cl
InChIInChI=1S/C26H44N4O2.ClH/c1-6-8-17-32-26-23(31-5)18-22(25-24(26)21(7-2)13-16-29-25)30-20(4)12-10-15-28-19(3)11-9-14-27;/h13,16,18-20,28,30H,6-12,14-15,17,27H2,1-5H3;1H
InChIKeyJRNXHPBJBPIHIA-UHFFFAOYSA-N
MW481.13 g/mol
LogP5.70
Rot. Bonds16

About 4-N-[4-[(5-butoxy-4-ethyl-6-methoxyquinolin-8-yl)amino]pentyl]pentane-1,4-diamine;hydrochloride

4-N-[4-[(5-butoxy-4-ethyl-6-methoxyquinolin-8-yl)amino]pentyl]pentane-1,4-diamine;hydrochloride (PubChem CID 90665532) has the molecular formula C26H45ClN4O2 and a molecular weight of 481.13 g/mol. Its IUPAC name is 4-N-[4-[(5-butoxy-4-ethyl-6-methoxyquinolin-8-yl)amino]pentyl]pentane-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name4-N-[4-[(5-butoxy-4-ethyl-6-methoxyquinolin-8-yl)amino]pentyl]pentane-1,4-diamine;hydrochloride
PubChem CID90665532
Molecular FormulaC26H45ClN4O2
Molecular Weight481.13 g/mol
Exact Mass480.32
IUPAC Name4-N-[4-[(5-butoxy-4-ethyl-6-methoxyquinolin-8-yl)amino]pentyl]pentane-1,4-diamine;hydrochloride
SMILESCCCCOc1c(OC)cc(NC(C)CCCNC(C)CCCN)c2nccc(CC)c12.Cl
InChIInChI=1S/C26H44N4O2.ClH/c1-6-8-17-32-26-23(31-5)18-22(25-24(26)21(7-2)13-16-29-25)30-20(4)12-10-15-28-19(3)11-9-14-27;/h13,16,18-20,28,30H,6-12,14-15,17,27H2,1-5H3;1H
InChIKeyJRNXHPBJBPIHIA-UHFFFAOYSA-N
XLogP5.70
TPSA81.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.13
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[4-[(5-butoxy-4-ethyl-6-methoxyquinolin-8-yl)amino]pentyl]pentane-1,4-diamine;hydrochloride?
The IUPAC name of 4-N-[4-[(5-butoxy-4-ethyl-6-methoxyquinolin-8-yl)amino]pentyl]pentane-1,4-diamine;hydrochloride (CID 90665532) is 4-N-[4-[(5-butoxy-4-ethyl-6-methoxyquinolin-8-yl)amino]pentyl]pentane-1,4-diamine;hydrochloride.
What is the SMILES notation for 4-N-[4-[(5-butoxy-4-ethyl-6-methoxyquinolin-8-yl)amino]pentyl]pentane-1,4-diamine;hydrochloride?
The canonical SMILES for 4-N-[4-[(5-butoxy-4-ethyl-6-methoxyquinolin-8-yl)amino]pentyl]pentane-1,4-diamine;hydrochloride is CCCCOc1c(OC)cc(NC(C)CCCNC(C)CCCN)c2nccc(CC)c12.Cl.
What is the InChIKey of 4-N-[4-[(5-butoxy-4-ethyl-6-methoxyquinolin-8-yl)amino]pentyl]pentane-1,4-diamine;hydrochloride?
The InChIKey is JRNXHPBJBPIHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N4O2.ClH/c1-6-8-17-32-26-23(31-5)18-22(25-24(26)21(7-2)13-16-29-25)30-20(4)12-10-15-28-19(3)11-9-14-27;/h13,16,18-20,28,30H,6-12,14-15,17,27H2,1-5H3;1H.
What are the key properties of 4-N-[4-[(5-butoxy-4-ethyl-6-methoxyquinolin-8-yl)amino]pentyl]pentane-1,4-diamine;hydrochloride?
4-N-[4-[(5-butoxy-4-ethyl-6-methoxyquinolin-8-yl)amino]pentyl]pentane-1,4-diamine;hydrochloride has a molecular weight of 481.13 g/mol, XLogP of 5.70, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[(5-butoxy-4-ethyl-6-methoxyquinolin-8-yl)amino]pentyl]pentane-1,4-diamine;hydrochloride is sourced from PubChem (CID 90665532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).