[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-(4-ethylpiperazin-1-yl)methanone

C23H23N3O3 — CID 4586470

IUPAC[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)CC1
InChIInChI=1S/C23H23N3O3/c1-2-25-9-11-26(12-10-25)23(27)18-14-20(24-19-6-4-3-5-17(18)19)16-7-8-21-22(13-16)29-15-28-21/h3-8,13-14H,2,9-12,15H2,1H3
InChIKeyFTBGPUPJISZOPN-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.41
Rot. Bonds3

About [2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-(4-ethylpiperazin-1-yl)methanone

[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 4586470) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID4586470
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)CC1
InChIInChI=1S/C23H23N3O3/c1-2-25-9-11-26(12-10-25)23(27)18-14-20(24-19-6-4-3-5-17(18)19)16-7-8-21-22(13-16)29-15-28-21/h3-8,13-14H,2,9-12,15H2,1H3
InChIKeyFTBGPUPJISZOPN-UHFFFAOYSA-N
XLogP3.41
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-ethylpiperazin-1-yl)-[2-(4-methylphenyl)quinolin-4-yl]methanone
CID 4202012
[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6185790
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112800068
[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 4259485
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone
CID 2082718
2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid;phenylmethanamine
CID 19715615
2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid
CID 91665266
N,N-dimethyl-2-[4-[2-(4-methylphenyl)quinoline-4-carbonyl]piperazin-1-yl]acetamide
CID 46653075
2-(1,3-benzodioxol-5-yl)-N-heptan-4-ylquinoline-4-carboxamide
CID 46098215
1-[4-[2-(4-methylphenyl)quinoline-4-carbonyl]piperazin-1-yl]ethanone
CID 2344841
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 17372471
2-(1,3-benzodioxol-5-yl)-N-(3-ethylphenyl)quinoline-4-carboxamide
CID 3540981

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-(4-ethylpiperazin-1-yl)methanone (CID 4586470) is [2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)CC1.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is FTBGPUPJISZOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-2-25-9-11-26(12-10-25)23(27)18-14-20(24-19-6-4-3-5-17(18)19)16-7-8-21-22(13-16)29-15-28-21/h3-8,13-14H,2,9-12,15H2,1H3.
What are the key properties of [2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 389.46 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 4586470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).