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

C29H33N3O4 — CID 162444677

IUPACN-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(3-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine;ethane
SMILESCC.COc1cccc(Oc2ccc3c(NCCCNCc4cccc5c4OCO5)ccnc3c2)c1
InChIInChI=1S/C27H27N3O4.C2H6/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;1-2/h2-3,5-11,14-16,28H,4,12-13,17-18H2,1H3,(H,29,30);1-2H3
InChIKeyYMTMGAKALNSLBA-UHFFFAOYSA-N
MW487.60 g/mol
LogP6.38
Rot. Bonds10

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

N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(3-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine;ethane (PubChem CID 162444677) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(3-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine;ethane.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(3-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine;ethane
PubChem CID162444677
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(3-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine;ethane
SMILESCC.COc1cccc(Oc2ccc3c(NCCCNCc4cccc5c4OCO5)ccnc3c2)c1
InChIInChI=1S/C27H27N3O4.C2H6/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;1-2/h2-3,5-11,14-16,28H,4,12-13,17-18H2,1H3,(H,29,30);1-2H3
InChIKeyYMTMGAKALNSLBA-UHFFFAOYSA-N
XLogP6.38
TPSA73.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(3-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine;ethane with MolForge

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Related Compounds

6,7-Dimethoxy-4-[(3,4,5-trimethoxyphenyl)amino]quinoline-3-carbonitrile
CID 5330468
6-Methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-4-[(3,4,5-trimethoxyphenyl)amino]quinoline-3-carbonitrile
CID 5330088
6,7-Bis(2-methoxyethoxy)-4-[(3,4,5-trimethoxyphenyl)amino]quinoline-3-carbonitrile
CID 5330109
6-Methoxy-7-(2-methoxyethoxy)-4-[(3,4,5-trimethoxyphenyl)amino]quinoline-3-carbonitrile
CID 5330112
6,7-Dimethoxy-4-(3,4-dimethoxyphenoxy)quinoline
CID 9927943
5,6,7-Trimethoxy-3-pyridin-4-yl-quinoline
CID 9994707
6,7-Dimethoxy-4-(3-methoxyphenoxy)quinoline
CID 22132666
1-[4-(6,7-Dimethoxy-quinolin-4-yloxy)-phenyl]-3-(3-methoxy-phenyl)-urea
CID 11247801
N-{4-[(6,7-Dimethoxy-4-quinolyl)oxy]phenyl}-N'-phenylurea
CID 11292923
6-Methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[(3,4,5-trimethoxyphenyl)amino]quinoline-3-carbonitrile
CID 5330106
4-[(4-Ethoxy-3,5-dimethoxyphenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5330469
4-{[3,5-Dimethoxy-4-(propan-2-yloxy)phenyl]amino}-6,7-dimethoxyquinoline-3-carbonitrile
CID 5330470

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;ethane?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(3-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine;ethane (CID 162444677) is N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(3-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine;ethane.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(3-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine;ethane?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(3-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine;ethane is CC.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;ethane?
The InChIKey is YMTMGAKALNSLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4.C2H6/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;1-2/h2-3,5-11,14-16,28H,4,12-13,17-18H2,1H3,(H,29,30);1-2H3.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(3-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine;ethane?
N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(3-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine;ethane has a molecular weight of 487.60 g/mol, XLogP of 6.38, 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;ethane is sourced from PubChem (CID 162444677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).