1-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dimethylurea

C11H13N3O4 — CID 12876416

IUPAC1-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dimethylurea
SMILESCNC(=O)N(C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C11H13N3O4/c1-12-10(15)14(2)11(16)13-7-3-4-8-9(5-7)18-6-17-8/h3-5H,6H2,1-2H3,(H,12,15)(H,13,16)
InChIKeyBTEFBULMWSQVBK-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.22
Rot. Bonds1

About 1-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dimethylurea

1-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dimethylurea (PubChem CID 12876416) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dimethylurea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dimethylurea
PubChem CID12876416
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name1-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dimethylurea
SMILESCNC(=O)N(C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C11H13N3O4/c1-12-10(15)14(2)11(16)13-7-3-4-8-9(5-7)18-6-17-8/h3-5H,6H2,1-2H3,(H,12,15)(H,13,16)
InChIKeyBTEFBULMWSQVBK-UHFFFAOYSA-N
XLogP1.22
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-bis(1,3-benzodioxol-5-yl)-1-methylurea
CID 167788947
3-(1,3-benzodioxol-5-yl)-1-cyclohexyl-1-methylurea
CID 51301770
3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea
CID 47135837
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methoxyethyl)urea
CID 51324616
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide
CID 22690584
2-[acetyl(methyl)amino]-N-(1,3-benzodioxol-5-yl)acetamide
CID 39087396
N-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylcarbamoyl)formamide
CID 87890859
2-[1,3-benzodioxol-5-ylcarbamoyl(propan-2-yl)amino]acetic acid
CID 61193838
3-(1,3-benzodioxol-5-yl)-1-butyl-1-propylurea
CID 108893738
N-(1,3-benzodioxol-5-yl)-2-hydrazinyl-2-oxoacetamide
CID 4774594
1-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)urea
CID 14545057

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dimethylurea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dimethylurea (CID 12876416) is 1-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dimethylurea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dimethylurea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dimethylurea is CNC(=O)N(C)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dimethylurea?
The InChIKey is BTEFBULMWSQVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-12-10(15)14(2)11(16)13-7-3-4-8-9(5-7)18-6-17-8/h3-5H,6H2,1-2H3,(H,12,15)(H,13,16).
What are the key properties of 1-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dimethylurea?
1-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dimethylurea has a molecular weight of 251.24 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dimethylurea is sourced from PubChem (CID 12876416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).