1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)-1-methylurea

C18H24N4O4 — CID 72938861

IUPAC1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)-1-methylurea
SMILESCOc1nn(C)c(C)c1NC(=O)N(C)C(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H24N4O4/c1-11(13-6-7-14-15(10-13)26-9-8-25-14)21(3)18(23)19-16-12(2)22(4)20-17(16)24-5/h6-7,10-11H,8-9H2,1-5H3,(H,19,23)
InChIKeyBTKNTMAFOZEXOE-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.73
Rot. Bonds4

About 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)-1-methylurea

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)-1-methylurea (PubChem CID 72938861) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)-1-methylurea.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)-1-methylurea
PubChem CID72938861
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)-1-methylurea
SMILESCOc1nn(C)c(C)c1NC(=O)N(C)C(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H24N4O4/c1-11(13-6-7-14-15(10-13)26-9-8-25-14)21(3)18(23)19-16-12(2)22(4)20-17(16)24-5/h6-7,10-11H,8-9H2,1-5H3,(H,19,23)
InChIKeyBTKNTMAFOZEXOE-UHFFFAOYSA-N
XLogP2.73
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-(1-methylbenzotriazol-5-yl)urea
CID 74251545
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-[2-(3-methylbutyl)pyrazol-3-yl]urea
CID 118762546
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 96574637
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 134015996
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methoxypropanamide
CID 115588112
(E)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 52511073
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 17410760
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(1,3,5-trimethylpyrazol-4-yl)butanamide
CID 30710459
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate
CID 66288795
14-(1-methoxyethyl)-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 101134725
N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 94819757
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide
CID 99941171

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)-1-methylurea?
The IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)-1-methylurea (CID 72938861) is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)-1-methylurea.
What is the SMILES notation for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)-1-methylurea?
The canonical SMILES for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)-1-methylurea is COc1nn(C)c(C)c1NC(=O)N(C)C(C)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)-1-methylurea?
The InChIKey is BTKNTMAFOZEXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-11(13-6-7-14-15(10-13)26-9-8-25-14)21(3)18(23)19-16-12(2)22(4)20-17(16)24-5/h6-7,10-11H,8-9H2,1-5H3,(H,19,23).
What are the key properties of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)-1-methylurea?
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)-1-methylurea has a molecular weight of 360.41 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)-1-methylurea is sourced from PubChem (CID 72938861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).