1-[3-(1,3-benzodioxol-5-yl)quinolin-7-yl]-3-(2-methylpropyl)urea

C21H21N3O3 — CID 177379556

IUPAC1-[3-(1,3-benzodioxol-5-yl)quinolin-7-yl]-3-(2-methylpropyl)urea
SMILESCC(C)CNC(=O)Nc1ccc2cc(-c3ccc4c(c3)OCO4)cnc2c1
InChIInChI=1S/C21H21N3O3/c1-13(2)10-23-21(25)24-17-5-3-15-7-16(11-22-18(15)9-17)14-4-6-19-20(8-14)27-12-26-19/h3-9,11,13H,10,12H2,1-2H3,(H2,23,24,25)
InChIKeyHLQISTOENYGXPK-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.41
Rot. Bonds4

About 1-[3-(1,3-benzodioxol-5-yl)quinolin-7-yl]-3-(2-methylpropyl)urea

1-[3-(1,3-benzodioxol-5-yl)quinolin-7-yl]-3-(2-methylpropyl)urea (PubChem CID 177379556) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)quinolin-7-yl]-3-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yl)quinolin-7-yl]-3-(2-methylpropyl)urea
PubChem CID177379556
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name1-[3-(1,3-benzodioxol-5-yl)quinolin-7-yl]-3-(2-methylpropyl)urea
SMILESCC(C)CNC(=O)Nc1ccc2cc(-c3ccc4c(c3)OCO4)cnc2c1
InChIInChI=1S/C21H21N3O3/c1-13(2)10-23-21(25)24-17-5-3-15-7-16(11-22-18(15)9-17)14-4-6-19-20(8-14)27-12-26-19/h3-9,11,13H,10,12H2,1-2H3,(H2,23,24,25)
InChIKeyHLQISTOENYGXPK-UHFFFAOYSA-N
XLogP4.41
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(2-methylpropylcarbamoylamino)acetamide
CID 110606306
3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid
CID 62669555
5-(1,3-benzodioxol-5-ylamino)-N-(2-methylpropyl)pyridine-2-carboxamide
CID 109181171
2-(1,3-benzodioxol-5-ylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 109248596
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
1-(1,3-benzodioxol-5-yl)-3-(2-methoxy-2-thiophen-3-ylethyl)urea
CID 90584208
1-(1,3-benzodioxol-5-yl)-3-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea
CID 94125086
N-(1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetamide
CID 2560584
1-(1,3-benzodioxol-5-yl)-3-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 30606295
1-(1,3-benzodioxol-5-ylmethyl)-3-quinolin-3-ylurea
CID 175700636
methyl (2S)-2-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)methyl]-4-methylpentanoate
CID 95782828
1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea
CID 108895209

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)quinolin-7-yl]-3-(2-methylpropyl)urea?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)quinolin-7-yl]-3-(2-methylpropyl)urea (CID 177379556) is 1-[3-(1,3-benzodioxol-5-yl)quinolin-7-yl]-3-(2-methylpropyl)urea.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)quinolin-7-yl]-3-(2-methylpropyl)urea?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)quinolin-7-yl]-3-(2-methylpropyl)urea is CC(C)CNC(=O)Nc1ccc2cc(-c3ccc4c(c3)OCO4)cnc2c1.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)quinolin-7-yl]-3-(2-methylpropyl)urea?
The InChIKey is HLQISTOENYGXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-13(2)10-23-21(25)24-17-5-3-15-7-16(11-22-18(15)9-17)14-4-6-19-20(8-14)27-12-26-19/h3-9,11,13H,10,12H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)quinolin-7-yl]-3-(2-methylpropyl)urea?
1-[3-(1,3-benzodioxol-5-yl)quinolin-7-yl]-3-(2-methylpropyl)urea has a molecular weight of 363.42 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yl)quinolin-7-yl]-3-(2-methylpropyl)urea is sourced from PubChem (CID 177379556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).