1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1-methylurea

C17H22N4O4 — CID 125435617

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1-methylurea
SMILESCOC[C@@H](NC(=O)N(C)Cc1ccc2c(c1)OCO2)c1ccnn1C
InChIInChI=1S/C17H22N4O4/c1-20(9-12-4-5-15-16(8-12)25-11-24-15)17(22)19-13(10-23-3)14-6-7-18-21(14)2/h4-8,13H,9-11H2,1-3H3,(H,19,22)/t13-/m1/s1
InChIKeyVPUQVPUSIOMROW-CYBMUJFWSA-N
MW346.39 g/mol
LogP1.68
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1-methylurea

1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1-methylurea (PubChem CID 125435617) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1-methylurea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1-methylurea
PubChem CID125435617
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1-methylurea
SMILESCOC[C@@H](NC(=O)N(C)Cc1ccc2c(c1)OCO2)c1ccnn1C
InChIInChI=1S/C17H22N4O4/c1-20(9-12-4-5-15-16(8-12)25-11-24-15)17(22)19-13(10-23-3)14-6-7-18-21(14)2/h4-8,13H,9-11H2,1-3H3,(H,19,22)/t13-/m1/s1
InChIKeyVPUQVPUSIOMROW-CYBMUJFWSA-N
XLogP1.68
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1-methylurea with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(1-methyl-6-oxo-3-pyridinyl)urea
CID 71938105
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-methylacetamide
CID 60656747
N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-4-[methyl(methylsulfonyl)amino]benzamide
CID 135088798
2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-N,3-dimethylbutanamide
CID 78800990
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylurea
CID 95206358
3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-1-methylurea
CID 51326047
N-(1,3-benzodioxol-5-ylmethyl)-4-(methoxymethyl)-N-methylbenzamide
CID 30510128
3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-oxobutanoic acid
CID 64896499
N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
CID 91776008
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea
CID 38162398
(3S)-3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid
CID 14215599
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
CID 62492139

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1-methylurea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1-methylurea (CID 125435617) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1-methylurea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1-methylurea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1-methylurea is COC[C@@H](NC(=O)N(C)Cc1ccc2c(c1)OCO2)c1ccnn1C.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1-methylurea?
The InChIKey is VPUQVPUSIOMROW-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-20(9-12-4-5-15-16(8-12)25-11-24-15)17(22)19-13(10-23-3)14-6-7-18-21(14)2/h4-8,13H,9-11H2,1-3H3,(H,19,22)/t13-/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1-methylurea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1-methylurea has a molecular weight of 346.39 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1-methylurea is sourced from PubChem (CID 125435617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).