1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(1-methyl-6-oxo-3-pyridinyl)urea

C16H17N3O4 — CID 71938105

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(1-methyl-6-oxo-3-pyridinyl)urea
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc(=O)n(C)c1
InChIInChI=1S/C16H17N3O4/c1-18-9-12(4-6-15(18)20)17-16(21)19(2)8-11-3-5-13-14(7-11)23-10-22-13/h3-7,9H,8,10H2,1-2H3,(H,17,21)
InChIKeyQUYAPXHMRQHWFS-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.78
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(1-methyl-6-oxo-3-pyridinyl)urea

1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(1-methyl-6-oxo-3-pyridinyl)urea (PubChem CID 71938105) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(1-methyl-6-oxo-3-pyridinyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(1-methyl-6-oxo-3-pyridinyl)urea
PubChem CID71938105
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(1-methyl-6-oxo-3-pyridinyl)urea
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc(=O)n(C)c1
InChIInChI=1S/C16H17N3O4/c1-18-9-12(4-6-15(18)20)17-16(21)19(2)8-11-3-5-13-14(7-11)23-10-22-13/h3-7,9H,8,10H2,1-2H3,(H,17,21)
InChIKeyQUYAPXHMRQHWFS-UHFFFAOYSA-N
XLogP1.78
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1,3-benzodioxol-5-ylmethylamino)-1-methylpyridin-2-one
CID 54866066
1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 55695840
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea
CID 30937905
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-oxo-N-pentan-3-ylpyridine-3-carboxamide
CID 50967342
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea
CID 38162398
3-(1,3-benzodioxol-5-yl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea
CID 51301850
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1-methylurea
CID 125435617
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
CID 62492139
1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2,4-dimethoxyphenyl)-1-methylurea
CID 55695183
N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-N-methylacetamide
CID 60685568
N-(1,3-benzodioxol-5-ylmethyl)-N,2-dimethyl-2-(methylamino)propanamide
CID 62847623
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3,4-dipropoxyphenyl)-1-methylurea
CID 55695561

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(1-methyl-6-oxo-3-pyridinyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(1-methyl-6-oxo-3-pyridinyl)urea (CID 71938105) is 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(1-methyl-6-oxo-3-pyridinyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(1-methyl-6-oxo-3-pyridinyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(1-methyl-6-oxo-3-pyridinyl)urea is CN(Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc(=O)n(C)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(1-methyl-6-oxo-3-pyridinyl)urea?
The InChIKey is QUYAPXHMRQHWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-18-9-12(4-6-15(18)20)17-16(21)19(2)8-11-3-5-13-14(7-11)23-10-22-13/h3-7,9H,8,10H2,1-2H3,(H,17,21).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(1-methyl-6-oxo-3-pyridinyl)urea?
1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(1-methyl-6-oxo-3-pyridinyl)urea has a molecular weight of 315.33 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(1-methyl-6-oxo-3-pyridinyl)urea is sourced from PubChem (CID 71938105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).