4-(1,3-benzodioxol-5-ylmethylamino)-6-ethoxyquinoline-3-carbonitrile

C20H17N3O3 — CID 50768588

IUPAC4-(1,3-benzodioxol-5-ylmethylamino)-6-ethoxyquinoline-3-carbonitrile
SMILESCCOc1ccc2ncc(C#N)c(NCc3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C20H17N3O3/c1-2-24-15-4-5-17-16(8-15)20(14(9-21)11-22-17)23-10-13-3-6-18-19(7-13)26-12-25-18/h3-8,11H,2,10,12H2,1H3,(H,22,23)
InChIKeySEXXLLILULWTLZ-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.85
Rot. Bonds5

About 4-(1,3-benzodioxol-5-ylmethylamino)-6-ethoxyquinoline-3-carbonitrile

4-(1,3-benzodioxol-5-ylmethylamino)-6-ethoxyquinoline-3-carbonitrile (PubChem CID 50768588) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylamino)-6-ethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylamino)-6-ethoxyquinoline-3-carbonitrile
PubChem CID50768588
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name4-(1,3-benzodioxol-5-ylmethylamino)-6-ethoxyquinoline-3-carbonitrile
SMILESCCOc1ccc2ncc(C#N)c(NCc3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C20H17N3O3/c1-2-24-15-4-5-17-16(8-15)20(14(9-21)11-22-17)23-10-13-3-6-18-19(7-13)26-12-25-18/h3-8,11H,2,10,12H2,1H3,(H,22,23)
InChIKeySEXXLLILULWTLZ-UHFFFAOYSA-N
XLogP3.85
TPSA76.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(ethylamino)-6-propoxyquinoline-3-carbonitrile
CID 55059974
4-anilino-6-ethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055711
6-chloro-4-[(4-methoxyphenyl)methylamino]quinoline-3-carbonitrile;hydrochloride
CID 71779770
6-chloro-4-[(2-ethoxy-4-pyridinyl)methylamino]quinoline-3-carbonitrile
CID 133316765
2-(1,3-benzodioxol-5-ylmethylamino)-3-methylbenzonitrile
CID 107106840
6-methoxy-4-(1,3-thiazol-2-ylmethylamino)quinoline-3-carbonitrile
CID 91953514
5-(1,3-benzodioxol-5-ylmethylamino)pyrazine-2-carbonitrile
CID 63658356
4-(1,3-benzodioxol-5-ylamino)-6-chloroquinoline-3-carbonitrile;hydrochloride
CID 146055642
4-(3-chloro-4-fluoroanilino)-6-ethoxyquinoline-3-carbonitrile
CID 27655777
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)methanamine;hydrochloride
CID 17291871
4-(4-ethylanilino)-6-methoxyquinoline-3-carbonitrile
CID 50768454
4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile;hydrochloride
CID 44529095

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-6-ethoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-6-ethoxyquinoline-3-carbonitrile (CID 50768588) is 4-(1,3-benzodioxol-5-ylmethylamino)-6-ethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylamino)-6-ethoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylamino)-6-ethoxyquinoline-3-carbonitrile is CCOc1ccc2ncc(C#N)c(NCc3ccc4c(c3)OCO4)c2c1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylamino)-6-ethoxyquinoline-3-carbonitrile?
The InChIKey is SEXXLLILULWTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-2-24-15-4-5-17-16(8-15)20(14(9-21)11-22-17)23-10-13-3-6-18-19(7-13)26-12-25-18/h3-8,11H,2,10,12H2,1H3,(H,22,23).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylamino)-6-ethoxyquinoline-3-carbonitrile?
4-(1,3-benzodioxol-5-ylmethylamino)-6-ethoxyquinoline-3-carbonitrile has a molecular weight of 347.37 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylamino)-6-ethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 50768588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).