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

C20H21ClFN3O — CID 162444616

IUPACN'-(7-chloroquinolin-4-yl)-N-[(2-fluoro-5-methoxyphenyl)methyl]propane-1,3-diamine
SMILESCOc1ccc(F)c(CNCCCNc2ccnc3cc(Cl)ccc23)c1
InChIInChI=1S/C20H21ClFN3O/c1-26-16-4-6-18(22)14(11-16)13-23-8-2-9-24-19-7-10-25-20-12-15(21)3-5-17(19)20/h3-7,10-12,23H,2,8-9,13H2,1H3,(H,24,25)
InChIKeyICPALKLJJUGEJU-UHFFFAOYSA-N
MW373.86 g/mol
LogP4.63
Rot. Bonds8

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

N'-(7-chloroquinolin-4-yl)-N-[(2-fluoro-5-methoxyphenyl)methyl]propane-1,3-diamine (PubChem CID 162444616) has the molecular formula C20H21ClFN3O and a molecular weight of 373.86 g/mol. Its IUPAC name is N'-(7-chloroquinolin-4-yl)-N-[(2-fluoro-5-methoxyphenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-(7-chloroquinolin-4-yl)-N-[(2-fluoro-5-methoxyphenyl)methyl]propane-1,3-diamine
PubChem CID162444616
Molecular FormulaC20H21ClFN3O
Molecular Weight373.86 g/mol
Exact Mass373.14
IUPAC NameN'-(7-chloroquinolin-4-yl)-N-[(2-fluoro-5-methoxyphenyl)methyl]propane-1,3-diamine
SMILESCOc1ccc(F)c(CNCCCNc2ccnc3cc(Cl)ccc23)c1
InChIInChI=1S/C20H21ClFN3O/c1-26-16-4-6-18(22)14(11-16)13-23-8-2-9-24-19-7-10-25-20-12-15(21)3-5-17(19)20/h3-7,10-12,23H,2,8-9,13H2,1H3,(H,24,25)
InChIKeyICPALKLJJUGEJU-UHFFFAOYSA-N
XLogP4.63
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 54.63
H-Bond Donors ≤ 52
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-[(2-fluoro-5-methoxyphenyl)methyl]propane-1,3-diamine?
The IUPAC name of N'-(7-chloroquinolin-4-yl)-N-[(2-fluoro-5-methoxyphenyl)methyl]propane-1,3-diamine (CID 162444616) is N'-(7-chloroquinolin-4-yl)-N-[(2-fluoro-5-methoxyphenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N'-(7-chloroquinolin-4-yl)-N-[(2-fluoro-5-methoxyphenyl)methyl]propane-1,3-diamine?
The canonical SMILES for N'-(7-chloroquinolin-4-yl)-N-[(2-fluoro-5-methoxyphenyl)methyl]propane-1,3-diamine is COc1ccc(F)c(CNCCCNc2ccnc3cc(Cl)ccc23)c1.
What is the InChIKey of N'-(7-chloroquinolin-4-yl)-N-[(2-fluoro-5-methoxyphenyl)methyl]propane-1,3-diamine?
The InChIKey is ICPALKLJJUGEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O/c1-26-16-4-6-18(22)14(11-16)13-23-8-2-9-24-19-7-10-25-20-12-15(21)3-5-17(19)20/h3-7,10-12,23H,2,8-9,13H2,1H3,(H,24,25).
What are the key properties of N'-(7-chloroquinolin-4-yl)-N-[(2-fluoro-5-methoxyphenyl)methyl]propane-1,3-diamine?
N'-(7-chloroquinolin-4-yl)-N-[(2-fluoro-5-methoxyphenyl)methyl]propane-1,3-diamine has a molecular weight of 373.86 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(7-chloroquinolin-4-yl)-N-[(2-fluoro-5-methoxyphenyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 162444616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).