3-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]ethyl]-1,1-dimethylurea

C14H21N3O4 — CID 83113305

IUPAC3-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H21N3O4/c1-17(2)14(19)16-6-5-15-8-11(18)10-3-4-12-13(7-10)21-9-20-12/h3-4,7,11,15,18H,5-6,8-9H2,1-2H3,(H,16,19)
InChIKeyBERGTBQUIIMMKD-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.31
Rot. Bonds6

About 3-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]ethyl]-1,1-dimethylurea

3-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]ethyl]-1,1-dimethylurea (PubChem CID 83113305) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]ethyl]-1,1-dimethylurea
PubChem CID83113305
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name3-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H21N3O4/c1-17(2)14(19)16-6-5-15-8-11(18)10-3-4-12-13(7-10)21-9-20-12/h3-4,7,11,15,18H,5-6,8-9H2,1-2H3,(H,16,19)
InChIKeyBERGTBQUIIMMKD-UHFFFAOYSA-N
XLogP0.31
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(4-methoxybutylamino)ethanol
CID 60970196
6-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]hexan-1-ol
CID 107851558
1-(1,3-benzodioxol-5-yl)-2-[3-(diethylamino)propylamino]ethanol
CID 60898747
1-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylbutylamino)ethanol
CID 64597062
2-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]ethoxy]acetamide
CID 106237685
1-(1,3-benzodioxol-5-yl)-2-(2-thiomorpholin-4-ylethylamino)ethanol
CID 106325129
2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]-N-cyclopropylacetamide
CID 60908969
1-(1,3-benzodioxol-5-yl)-2-(2-methylbutan-2-ylamino)ethanol
CID 60903864
1-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol
CID 60901212
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]butanoic acid
CID 82313552
N'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide
CID 121132594
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(ethylamino)ethanol
CID 62775279

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]ethyl]-1,1-dimethylurea (CID 83113305) is 3-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNCC(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]ethyl]-1,1-dimethylurea?
The InChIKey is BERGTBQUIIMMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-17(2)14(19)16-6-5-15-8-11(18)10-3-4-12-13(7-10)21-9-20-12/h3-4,7,11,15,18H,5-6,8-9H2,1-2H3,(H,16,19).
What are the key properties of 3-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]ethyl]-1,1-dimethylurea?
3-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]ethyl]-1,1-dimethylurea has a molecular weight of 295.34 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83113305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).