N'-[7-(4-chlorophenoxy)quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine

C23H22ClN3O2 — CID 56593664

IUPACN'-[7-(4-chlorophenoxy)quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine
SMILESClc1ccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1
InChIInChI=1S/C23H22ClN3O2/c24-17-4-6-18(7-5-17)29-19-8-9-21-22(10-13-27-23(21)15-19)26-12-2-11-25-16-20-3-1-14-28-20/h1,3-10,13-15,25H,2,11-12,16H2,(H,26,27)
InChIKeyIVHAGHYALPYDPQ-UHFFFAOYSA-N
MW407.90 g/mol
LogP5.87
Rot. Bonds9

About N'-[7-(4-chlorophenoxy)quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine

N'-[7-(4-chlorophenoxy)quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine (PubChem CID 56593664) has the molecular formula C23H22ClN3O2 and a molecular weight of 407.90 g/mol. Its IUPAC name is N'-[7-(4-chlorophenoxy)quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-[7-(4-chlorophenoxy)quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine
PubChem CID56593664
Molecular FormulaC23H22ClN3O2
Molecular Weight407.90 g/mol
Exact Mass407.14
IUPAC NameN'-[7-(4-chlorophenoxy)quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine
SMILESClc1ccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1
InChIInChI=1S/C23H22ClN3O2/c24-17-4-6-18(7-5-17)29-19-8-9-21-22(10-13-27-23(21)15-19)26-12-2-11-25-16-20-3-1-14-28-20/h1,3-10,13-15,25H,2,11-12,16H2,(H,26,27)
InChIKeyIVHAGHYALPYDPQ-UHFFFAOYSA-N
XLogP5.87
TPSA59.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.90
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-chlorophenoxy)quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine?
The IUPAC name of N'-[7-(4-chlorophenoxy)quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine (CID 56593664) is N'-[7-(4-chlorophenoxy)quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for N'-[7-(4-chlorophenoxy)quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine?
The canonical SMILES for N'-[7-(4-chlorophenoxy)quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine is Clc1ccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1.
What is the InChIKey of N'-[7-(4-chlorophenoxy)quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine?
The InChIKey is IVHAGHYALPYDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2/c24-17-4-6-18(7-5-17)29-19-8-9-21-22(10-13-27-23(21)15-19)26-12-2-11-25-16-20-3-1-14-28-20/h1,3-10,13-15,25H,2,11-12,16H2,(H,26,27).
What are the key properties of N'-[7-(4-chlorophenoxy)quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine?
N'-[7-(4-chlorophenoxy)quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine has a molecular weight of 407.90 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-(4-chlorophenoxy)quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 56593664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).