N-(7-chloroquinolin-4-yl)-N'-[(5-fluoro-2-methoxyphenyl)methyl]-N'-propylpropane-1,3-diamine

C23H27ClFN3O — CID 11846804

IUPACN-(7-chloroquinolin-4-yl)-N'-[(5-fluoro-2-methoxyphenyl)methyl]-N'-propylpropane-1,3-diamine
SMILESCCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1cc(F)ccc1OC
InChIInChI=1S/C23H27ClFN3O/c1-3-12-28(16-17-14-19(25)6-8-23(17)29-2)13-4-10-26-21-9-11-27-22-15-18(24)5-7-20(21)22/h5-9,11,14-15H,3-4,10,12-13,16H2,1-2H3,(H,26,27)
InChIKeyNEPQQIAKMJSKLZ-UHFFFAOYSA-N
MW415.94 g/mol
LogP5.75
Rot. Bonds10

About N-(7-chloroquinolin-4-yl)-N'-[(5-fluoro-2-methoxyphenyl)methyl]-N'-propylpropane-1,3-diamine

N-(7-chloroquinolin-4-yl)-N'-[(5-fluoro-2-methoxyphenyl)methyl]-N'-propylpropane-1,3-diamine (PubChem CID 11846804) has the molecular formula C23H27ClFN3O and a molecular weight of 415.94 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-[(5-fluoro-2-methoxyphenyl)methyl]-N'-propylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(7-chloroquinolin-4-yl)-N'-[(5-fluoro-2-methoxyphenyl)methyl]-N'-propylpropane-1,3-diamine
PubChem CID11846804
Molecular FormulaC23H27ClFN3O
Molecular Weight415.94 g/mol
Exact Mass415.18
IUPAC NameN-(7-chloroquinolin-4-yl)-N'-[(5-fluoro-2-methoxyphenyl)methyl]-N'-propylpropane-1,3-diamine
SMILESCCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1cc(F)ccc1OC
InChIInChI=1S/C23H27ClFN3O/c1-3-12-28(16-17-14-19(25)6-8-23(17)29-2)13-4-10-26-21-9-11-27-22-15-18(24)5-7-20(21)22/h5-9,11,14-15H,3-4,10,12-13,16H2,1-2H3,(H,26,27)
InChIKeyNEPQQIAKMJSKLZ-UHFFFAOYSA-N
XLogP5.75
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.94
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(7-chloroquinolin-4-yl)-N'-[(5-fluoro-2-methoxyphenyl)methyl]-N'-propylpropane-1,3-diamine?
The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-[(5-fluoro-2-methoxyphenyl)methyl]-N'-propylpropane-1,3-diamine (CID 11846804) is N-(7-chloroquinolin-4-yl)-N'-[(5-fluoro-2-methoxyphenyl)methyl]-N'-propylpropane-1,3-diamine.
What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-[(5-fluoro-2-methoxyphenyl)methyl]-N'-propylpropane-1,3-diamine?
The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-[(5-fluoro-2-methoxyphenyl)methyl]-N'-propylpropane-1,3-diamine is CCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1cc(F)ccc1OC.
What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-[(5-fluoro-2-methoxyphenyl)methyl]-N'-propylpropane-1,3-diamine?
The InChIKey is NEPQQIAKMJSKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3O/c1-3-12-28(16-17-14-19(25)6-8-23(17)29-2)13-4-10-26-21-9-11-27-22-15-18(24)5-7-20(21)22/h5-9,11,14-15H,3-4,10,12-13,16H2,1-2H3,(H,26,27).
What are the key properties of N-(7-chloroquinolin-4-yl)-N'-[(5-fluoro-2-methoxyphenyl)methyl]-N'-propylpropane-1,3-diamine?
N-(7-chloroquinolin-4-yl)-N'-[(5-fluoro-2-methoxyphenyl)methyl]-N'-propylpropane-1,3-diamine has a molecular weight of 415.94 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloroquinolin-4-yl)-N'-[(5-fluoro-2-methoxyphenyl)methyl]-N'-propylpropane-1,3-diamine is sourced from PubChem (CID 11846804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).