3-(6-amino-1,3-benzodioxol-5-yl)-1-ethyl-1-methylurea

C11H15N3O3 — CID 79160086

IUPAC3-(6-amino-1,3-benzodioxol-5-yl)-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)Nc1cc2c(cc1N)OCO2
InChIInChI=1S/C11H15N3O3/c1-3-14(2)11(15)13-8-5-10-9(4-7(8)12)16-6-17-10/h4-5H,3,6,12H2,1-2H3,(H,13,15)
InChIKeyCFIKXFROVAYYPM-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.48
Rot. Bonds2

About 3-(6-amino-1,3-benzodioxol-5-yl)-1-ethyl-1-methylurea

3-(6-amino-1,3-benzodioxol-5-yl)-1-ethyl-1-methylurea (PubChem CID 79160086) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 3-(6-amino-1,3-benzodioxol-5-yl)-1-ethyl-1-methylurea.

Molecular Properties

Compound Name3-(6-amino-1,3-benzodioxol-5-yl)-1-ethyl-1-methylurea
PubChem CID79160086
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name3-(6-amino-1,3-benzodioxol-5-yl)-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)Nc1cc2c(cc1N)OCO2
InChIInChI=1S/C11H15N3O3/c1-3-14(2)11(15)13-8-5-10-9(4-7(8)12)16-6-17-10/h4-5H,3,6,12H2,1-2H3,(H,13,15)
InChIKeyCFIKXFROVAYYPM-UHFFFAOYSA-N
XLogP1.48
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-amino-1,3-benzodioxol-5-yl)-2-methoxyacetamide;hydrochloride
CID 119618394
N-(6-amino-1,3-benzodioxol-5-yl)-2-propylsulfanylacetamide
CID 119618391
N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-diethylpentanediamide;hydrochloride
CID 119618173
N-(6-amino-1,3-benzodioxol-5-yl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66122267
3-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid
CID 122075057
N-(6-amino-1,3-benzodioxol-5-yl)ethanesulfonamide
CID 43550435
N-(6-amino-1,3-benzodioxol-5-yl)-4-[methyl(propyl)amino]benzamide;dihydrochloride
CID 119619117
3-[2-amino-4-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea
CID 79152321
N-(6-amino-1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)propanamide
CID 119618103
N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanamide
CID 119618243
N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-dipropylpentanediamide
CID 119619072
3-[methyl-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]amino]propanoic acid
CID 122089234

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-1,3-benzodioxol-5-yl)-1-ethyl-1-methylurea?
The IUPAC name of 3-(6-amino-1,3-benzodioxol-5-yl)-1-ethyl-1-methylurea (CID 79160086) is 3-(6-amino-1,3-benzodioxol-5-yl)-1-ethyl-1-methylurea.
What is the SMILES notation for 3-(6-amino-1,3-benzodioxol-5-yl)-1-ethyl-1-methylurea?
The canonical SMILES for 3-(6-amino-1,3-benzodioxol-5-yl)-1-ethyl-1-methylurea is CCN(C)C(=O)Nc1cc2c(cc1N)OCO2.
What is the InChIKey of 3-(6-amino-1,3-benzodioxol-5-yl)-1-ethyl-1-methylurea?
The InChIKey is CFIKXFROVAYYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-3-14(2)11(15)13-8-5-10-9(4-7(8)12)16-6-17-10/h4-5H,3,6,12H2,1-2H3,(H,13,15).
What are the key properties of 3-(6-amino-1,3-benzodioxol-5-yl)-1-ethyl-1-methylurea?
3-(6-amino-1,3-benzodioxol-5-yl)-1-ethyl-1-methylurea has a molecular weight of 237.26 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-1,3-benzodioxol-5-yl)-1-ethyl-1-methylurea is sourced from PubChem (CID 79160086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).