3-[2-(1,3-benzodioxol-5-yl)ethylamino]-1H-quinolin-2-one

C18H16N2O3 — CID 118001778

IUPAC3-[2-(1,3-benzodioxol-5-yl)ethylamino]-1H-quinolin-2-one
SMILESO=c1[nH]c2ccccc2cc1NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N2O3/c21-18-15(10-13-3-1-2-4-14(13)20-18)19-8-7-12-5-6-16-17(9-12)23-11-22-16/h1-6,9-10,19H,7-8,11H2,(H,20,21)
InChIKeyBOEANKQPGCPULK-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.91
Rot. Bonds4

About 3-[2-(1,3-benzodioxol-5-yl)ethylamino]-1H-quinolin-2-one

3-[2-(1,3-benzodioxol-5-yl)ethylamino]-1H-quinolin-2-one (PubChem CID 118001778) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)ethylamino]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)ethylamino]-1H-quinolin-2-one
PubChem CID118001778
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)ethylamino]-1H-quinolin-2-one
SMILESO=c1[nH]c2ccccc2cc1NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N2O3/c21-18-15(10-13-3-1-2-4-14(13)20-18)19-8-7-12-5-6-16-17(9-12)23-11-22-16/h1-6,9-10,19H,7-8,11H2,(H,20,21)
InChIKeyBOEANKQPGCPULK-UHFFFAOYSA-N
XLogP2.91
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-oxo-1H-quinolin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110324306
N-[(2-oxo-1H-quinolin-3-yl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110324331
6-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 177395032
(2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-1H-quinolin-3-yl)-1,2-dihydroquinazolin-4-one
CID 39997338
N-[2-(1,3-benzodioxol-5-yl)ethyl]naphthalene-2-carboxamide
CID 18117805
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1H-indole-2-carboxamide
CID 26444163
2-(1H-benzimidazol-2-yl)-4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyridazin-3-one
CID 39963678
3-[(1,3-benzodioxol-5-ylamino)methyl]-6-propyl-1H-quinolin-2-one
CID 95855587
2-[6-(1,3-benzodioxol-5-yl)hexyl]-1H-quinolin-4-one
CID 10450485
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 18117801
1-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-2-ylmethyl)-2-methylguanidine
CID 111844765
1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine
CID 115136120

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethylamino]-1H-quinolin-2-one?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethylamino]-1H-quinolin-2-one (CID 118001778) is 3-[2-(1,3-benzodioxol-5-yl)ethylamino]-1H-quinolin-2-one.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)ethylamino]-1H-quinolin-2-one?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)ethylamino]-1H-quinolin-2-one is O=c1[nH]c2ccccc2cc1NCCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)ethylamino]-1H-quinolin-2-one?
The InChIKey is BOEANKQPGCPULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c21-18-15(10-13-3-1-2-4-14(13)20-18)19-8-7-12-5-6-16-17(9-12)23-11-22-16/h1-6,9-10,19H,7-8,11H2,(H,20,21).
What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)ethylamino]-1H-quinolin-2-one?
3-[2-(1,3-benzodioxol-5-yl)ethylamino]-1H-quinolin-2-one has a molecular weight of 308.34 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yl)ethylamino]-1H-quinolin-2-one is sourced from PubChem (CID 118001778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).