3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea

C22H23N3O4 — CID 50749407

IUPAC3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea
SMILESCC(C)CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H23N3O4/c1-14(2)11-25(12-15-9-21(26)24-18-6-4-3-5-17(15)18)22(27)23-16-7-8-19-20(10-16)29-13-28-19/h3-10,14H,11-13H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyUOYQRBYCJCUOJT-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.95
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea

3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea (PubChem CID 50749407) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea
PubChem CID50749407
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea
SMILESCC(C)CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H23N3O4/c1-14(2)11-25(12-15-9-21(26)24-18-6-4-3-5-17(15)18)22(27)23-16-7-8-19-20(10-16)29-13-28-19/h3-10,14H,11-13H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyUOYQRBYCJCUOJT-UHFFFAOYSA-N
XLogP3.95
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea with MolForge

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Related Compounds

3-(4-chlorophenyl)-1-(2-methylpropyl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea
CID 50749499
3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methylpropyl)thiourea
CID 19653231
3-(4-ethoxyphenyl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]-1-propylurea
CID 50749471
2-[acetyl(2-methylpropyl)amino]-N-(1,3-benzodioxol-5-yl)acetamide
CID 113158977
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2389396
3-(2,3-dimethylphenyl)-1-ethyl-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea
CID 50749278
1-methyl-3-(3-methylsulfanylphenyl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea
CID 50749451
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 2631346
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]prop-2-enamide
CID 4894512
N-(1,3-benzodioxol-5-yl)-2-[2-methylpropyl(methylsulfonyl)amino]acetamide
CID 113148598
N-(1,3-benzodioxol-5-yl)-1-methyl-4-oxo-5H-pyrrolo[3,2-c]quinoline-2-carboxamide
CID 20857409
2-methyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]-N-phenylpropanamide
CID 664261

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea (CID 50749407) is 3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea is CC(C)CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea?
The InChIKey is UOYQRBYCJCUOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-14(2)11-25(12-15-9-21(26)24-18-6-4-3-5-17(15)18)22(27)23-16-7-8-19-20(10-16)29-13-28-19/h3-10,14H,11-13H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea?
3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea has a molecular weight of 393.44 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea is sourced from PubChem (CID 50749407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).