1-methyl-1-(oxan-4-yl)-3-(quinolin-3-ylmethyl)urea

C17H21N3O2 — CID 119064073

IUPAC1-methyl-1-(oxan-4-yl)-3-(quinolin-3-ylmethyl)urea
SMILESCN(C(=O)NCc1cnc2ccccc2c1)C1CCOCC1
InChIInChI=1S/C17H21N3O2/c1-20(15-6-8-22-9-7-15)17(21)19-12-13-10-14-4-2-3-5-16(14)18-11-13/h2-5,10-11,15H,6-9,12H2,1H3,(H,19,21)
InChIKeyYJNDKIATFFYHHV-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.56
Rot. Bonds3

About 1-methyl-1-(oxan-4-yl)-3-(quinolin-3-ylmethyl)urea

1-methyl-1-(oxan-4-yl)-3-(quinolin-3-ylmethyl)urea (PubChem CID 119064073) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-methyl-1-(oxan-4-yl)-3-(quinolin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-methyl-1-(oxan-4-yl)-3-(quinolin-3-ylmethyl)urea
PubChem CID119064073
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-methyl-1-(oxan-4-yl)-3-(quinolin-3-ylmethyl)urea
SMILESCN(C(=O)NCc1cnc2ccccc2c1)C1CCOCC1
InChIInChI=1S/C17H21N3O2/c1-20(15-6-8-22-9-7-15)17(21)19-12-13-10-14-4-2-3-5-16(14)18-11-13/h2-5,10-11,15H,6-9,12H2,1H3,(H,19,21)
InChIKeyYJNDKIATFFYHHV-UHFFFAOYSA-N
XLogP2.56
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(oxan-4-yl)-3-(quinolin-3-ylmethyl)urea?
The IUPAC name of 1-methyl-1-(oxan-4-yl)-3-(quinolin-3-ylmethyl)urea (CID 119064073) is 1-methyl-1-(oxan-4-yl)-3-(quinolin-3-ylmethyl)urea.
What is the SMILES notation for 1-methyl-1-(oxan-4-yl)-3-(quinolin-3-ylmethyl)urea?
The canonical SMILES for 1-methyl-1-(oxan-4-yl)-3-(quinolin-3-ylmethyl)urea is CN(C(=O)NCc1cnc2ccccc2c1)C1CCOCC1.
What is the InChIKey of 1-methyl-1-(oxan-4-yl)-3-(quinolin-3-ylmethyl)urea?
The InChIKey is YJNDKIATFFYHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-20(15-6-8-22-9-7-15)17(21)19-12-13-10-14-4-2-3-5-16(14)18-11-13/h2-5,10-11,15H,6-9,12H2,1H3,(H,19,21).
What are the key properties of 1-methyl-1-(oxan-4-yl)-3-(quinolin-3-ylmethyl)urea?
1-methyl-1-(oxan-4-yl)-3-(quinolin-3-ylmethyl)urea has a molecular weight of 299.37 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(oxan-4-yl)-3-(quinolin-3-ylmethyl)urea is sourced from PubChem (CID 119064073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).