N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(3-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine

C27H27N3O4 — CID 56593656

IUPACN-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(3-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine
SMILESCOc1cccc(Oc2ccc3c(NCCCNCc4cccc5c4OCO5)ccnc3c2)c1
InChIInChI=1S/C27H27N3O4/c1-31-20-6-3-7-21(15-20)34-22-9-10-23-24(11-14-30-25(23)16-22)29-13-4-12-28-17-19-5-2-8-26-27(19)33-18-32-26/h2-3,5-11,14-16,28H,4,12-13,17-18H2,1H3,(H,29,30)
InChIKeyGSDMHMOQZGZQID-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.36
Rot. Bonds10

About N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(3-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine

N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(3-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine (PubChem CID 56593656) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(3-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(3-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine
PubChem CID56593656
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(3-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine
SMILESCOc1cccc(Oc2ccc3c(NCCCNCc4cccc5c4OCO5)ccnc3c2)c1
InChIInChI=1S/C27H27N3O4/c1-31-20-6-3-7-21(15-20)34-22-9-10-23-24(11-14-30-25(23)16-22)29-13-4-12-28-17-19-5-2-8-26-27(19)33-18-32-26/h2-3,5-11,14-16,28H,4,12-13,17-18H2,1H3,(H,29,30)
InChIKeyGSDMHMOQZGZQID-UHFFFAOYSA-N
XLogP5.36
TPSA73.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(3-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(3-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine (CID 56593656) is N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(3-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(3-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(3-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine is COc1cccc(Oc2ccc3c(NCCCNCc4cccc5c4OCO5)ccnc3c2)c1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(3-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine?
The InChIKey is GSDMHMOQZGZQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-31-20-6-3-7-21(15-20)34-22-9-10-23-24(11-14-30-25(23)16-22)29-13-4-12-28-17-19-5-2-8-26-27(19)33-18-32-26/h2-3,5-11,14-16,28H,4,12-13,17-18H2,1H3,(H,29,30).
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(3-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine?
N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(3-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine has a molecular weight of 457.53 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(3-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 56593656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).