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

C28H30N4O3 — CID 56593952

IUPACN-(1,3-benzodioxol-4-ylmethyl)-N'-[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]propane-1,3-diamine
SMILESCN(C)c1cccc(Oc2ccc3c(NCCCNCc4cccc5c4OCO5)ccnc3c2)c1
InChIInChI=1S/C28H30N4O3/c1-32(2)21-7-4-8-22(16-21)35-23-10-11-24-25(12-15-31-26(24)17-23)30-14-5-13-29-18-20-6-3-9-27-28(20)34-19-33-27/h3-4,6-12,15-17,29H,5,13-14,18-19H2,1-2H3,(H,30,31)
InChIKeyKXQHTTDFACASBM-UHFFFAOYSA-N
MW470.57 g/mol
LogP5.41
Rot. Bonds10

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

N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]propane-1,3-diamine (PubChem CID 56593952) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-N'-[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]propane-1,3-diamine
PubChem CID56593952
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-N'-[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]propane-1,3-diamine
SMILESCN(C)c1cccc(Oc2ccc3c(NCCCNCc4cccc5c4OCO5)ccnc3c2)c1
InChIInChI=1S/C28H30N4O3/c1-32(2)21-7-4-8-22(16-21)35-23-10-11-24-25(12-15-31-26(24)17-23)30-14-5-13-29-18-20-6-3-9-27-28(20)34-19-33-27/h3-4,6-12,15-17,29H,5,13-14,18-19H2,1-2H3,(H,30,31)
InChIKeyKXQHTTDFACASBM-UHFFFAOYSA-N
XLogP5.41
TPSA67.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.41
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-(dimethylamino)phenoxy]quinolin-4-yl]propane-1,3-diamine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]propane-1,3-diamine (CID 56593952) is N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]propane-1,3-diamine is CN(C)c1cccc(Oc2ccc3c(NCCCNCc4cccc5c4OCO5)ccnc3c2)c1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]propane-1,3-diamine?
The InChIKey is KXQHTTDFACASBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-32(2)21-7-4-8-22(16-21)35-23-10-11-24-25(12-15-31-26(24)17-23)30-14-5-13-29-18-20-6-3-9-27-28(20)34-19-33-27/h3-4,6-12,15-17,29H,5,13-14,18-19H2,1-2H3,(H,30,31).
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]propane-1,3-diamine?
N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]propane-1,3-diamine has a molecular weight of 470.57 g/mol, XLogP of 5.41, 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-(dimethylamino)phenoxy]quinolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 56593952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).