3-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpropanamide

C20H19N3O3 — CID 109022845

IUPAC3-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpropanamide
SMILESO=C(CCNCc1ccc2c(c1)OCO2)Nc1cccc2cccnc12
InChIInChI=1S/C20H19N3O3/c24-19(23-16-5-1-3-15-4-2-9-22-20(15)16)8-10-21-12-14-6-7-17-18(11-14)26-13-25-17/h1-7,9,11,21H,8,10,12-13H2,(H,23,24)
InChIKeyZTPQLGMQESQQAU-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.08
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpropanamide

3-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpropanamide (PubChem CID 109022845) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpropanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpropanamide
PubChem CID109022845
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name3-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpropanamide
SMILESO=C(CCNCc1ccc2c(c1)OCO2)Nc1cccc2cccnc12
InChIInChI=1S/C20H19N3O3/c24-19(23-16-5-1-3-15-4-2-9-22-20(15)16)8-10-21-12-14-6-7-17-18(11-14)26-13-25-17/h1-7,9,11,21H,8,10,12-13H2,(H,23,24)
InChIKeyZTPQLGMQESQQAU-UHFFFAOYSA-N
XLogP3.08
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.08
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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Related Compounds

3-(1,3-benzodioxol-5-ylmethylamino)-N-(2-bromophenyl)propanamide
CID 109022837
N-(1,3-benzodioxol-5-ylmethyl)-2-quinolin-8-ylacetamide
CID 51306954
6-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide
CID 109349300
2-(1,3-benzodioxol-5-ylmethylamino)-N-naphthalen-1-ylacetamide
CID 43816753
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-quinolin-8-ylbenzamide
CID 17425201
3-[(2-fluorophenyl)methylamino]-N-quinolin-8-ylpropanamide
CID 109020977
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(quinolin-8-ylmethyl)urea
CID 86864145
3-(1,3-benzodioxol-5-ylmethylamino)-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 109022844
3-[2-(4-fluorophenyl)ethylamino]-N-quinolin-8-ylpropanamide
CID 109025202
N-(1,3-benzodioxol-5-ylmethyl)-6-(quinolin-8-ylamino)pyridazine-3-carboxamide
CID 109120487
3-(1,3-benzodioxol-5-ylmethylamino)-N-(4-chloro-2-methylphenyl)propanamide
CID 109022797
3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,5-dimethylphenyl)propanamide
CID 109022776

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpropanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpropanamide (CID 109022845) is 3-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpropanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpropanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpropanamide is O=C(CCNCc1ccc2c(c1)OCO2)Nc1cccc2cccnc12.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpropanamide?
The InChIKey is ZTPQLGMQESQQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c24-19(23-16-5-1-3-15-4-2-9-22-20(15)16)8-10-21-12-14-6-7-17-18(11-14)26-13-25-17/h1-7,9,11,21H,8,10,12-13H2,(H,23,24).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpropanamide?
3-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpropanamide has a molecular weight of 349.39 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpropanamide is sourced from PubChem (CID 109022845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).