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

C24H29ClFN3O — CID 11846808

IUPACN-(7-chloroquinolin-4-yl)-N'-[(5-fluoro-2-methoxyphenyl)methyl]-N'-propylbutane-1,4-diamine
SMILESCCCN(CCCCNc1ccnc2cc(Cl)ccc12)Cc1cc(F)ccc1OC
InChIInChI=1S/C24H29ClFN3O/c1-3-13-29(17-18-15-20(26)7-9-24(18)30-2)14-5-4-11-27-22-10-12-28-23-16-19(25)6-8-21(22)23/h6-10,12,15-16H,3-5,11,13-14,17H2,1-2H3,(H,27,28)
InChIKeyZZIZUCRRSLRFCS-UHFFFAOYSA-N
MW429.97 g/mol
LogP6.14
Rot. Bonds11

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

N-(7-chloroquinolin-4-yl)-N'-[(5-fluoro-2-methoxyphenyl)methyl]-N'-propylbutane-1,4-diamine (PubChem CID 11846808) has the molecular formula C24H29ClFN3O and a molecular weight of 429.97 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-[(5-fluoro-2-methoxyphenyl)methyl]-N'-propylbutane-1,4-diamine.

Molecular Properties

Compound NameN-(7-chloroquinolin-4-yl)-N'-[(5-fluoro-2-methoxyphenyl)methyl]-N'-propylbutane-1,4-diamine
PubChem CID11846808
Molecular FormulaC24H29ClFN3O
Molecular Weight429.97 g/mol
Exact Mass429.20
IUPAC NameN-(7-chloroquinolin-4-yl)-N'-[(5-fluoro-2-methoxyphenyl)methyl]-N'-propylbutane-1,4-diamine
SMILESCCCN(CCCCNc1ccnc2cc(Cl)ccc12)Cc1cc(F)ccc1OC
InChIInChI=1S/C24H29ClFN3O/c1-3-13-29(17-18-15-20(26)7-9-24(18)30-2)14-5-4-11-27-22-10-12-28-23-16-19(25)6-8-21(22)23/h6-10,12,15-16H,3-5,11,13-14,17H2,1-2H3,(H,27,28)
InChIKeyZZIZUCRRSLRFCS-UHFFFAOYSA-N
XLogP6.14
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.97
LogP ≤ 56.14
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'-propylbutane-1,4-diamine?
The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-[(5-fluoro-2-methoxyphenyl)methyl]-N'-propylbutane-1,4-diamine (CID 11846808) is N-(7-chloroquinolin-4-yl)-N'-[(5-fluoro-2-methoxyphenyl)methyl]-N'-propylbutane-1,4-diamine.
What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-[(5-fluoro-2-methoxyphenyl)methyl]-N'-propylbutane-1,4-diamine?
The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-[(5-fluoro-2-methoxyphenyl)methyl]-N'-propylbutane-1,4-diamine is CCCN(CCCCNc1ccnc2cc(Cl)ccc12)Cc1cc(F)ccc1OC.
What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-[(5-fluoro-2-methoxyphenyl)methyl]-N'-propylbutane-1,4-diamine?
The InChIKey is ZZIZUCRRSLRFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN3O/c1-3-13-29(17-18-15-20(26)7-9-24(18)30-2)14-5-4-11-27-22-10-12-28-23-16-19(25)6-8-21(22)23/h6-10,12,15-16H,3-5,11,13-14,17H2,1-2H3,(H,27,28).
What are the key properties of N-(7-chloroquinolin-4-yl)-N'-[(5-fluoro-2-methoxyphenyl)methyl]-N'-propylbutane-1,4-diamine?
N-(7-chloroquinolin-4-yl)-N'-[(5-fluoro-2-methoxyphenyl)methyl]-N'-propylbutane-1,4-diamine has a molecular weight of 429.97 g/mol, XLogP of 6.14, 11 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'-propylbutane-1,4-diamine is sourced from PubChem (CID 11846808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).