1,3-bis(1,3-benzodioxol-5-yl)-1-methylurea

C16H14N2O5 — CID 167788947

IUPAC1,3-bis(1,3-benzodioxol-5-yl)-1-methylurea
SMILESCN(C(=O)Nc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N2O5/c1-18(11-3-5-13-15(7-11)23-9-21-13)16(19)17-10-2-4-12-14(6-10)22-8-20-12/h2-7H,8-9H2,1H3,(H,17,19)
InChIKeyPWEZNSDUFFUYEJ-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.81
Rot. Bonds2

About 1,3-bis(1,3-benzodioxol-5-yl)-1-methylurea

1,3-bis(1,3-benzodioxol-5-yl)-1-methylurea (PubChem CID 167788947) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is 1,3-bis(1,3-benzodioxol-5-yl)-1-methylurea.

Molecular Properties

Compound Name1,3-bis(1,3-benzodioxol-5-yl)-1-methylurea
PubChem CID167788947
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name1,3-bis(1,3-benzodioxol-5-yl)-1-methylurea
SMILESCN(C(=O)Nc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N2O5/c1-18(11-3-5-13-15(7-11)23-9-21-13)16(19)17-10-2-4-12-14(6-10)22-8-20-12/h2-7H,8-9H2,1H3,(H,17,19)
InChIKeyPWEZNSDUFFUYEJ-UHFFFAOYSA-N
XLogP2.81
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1,3-bis(1,3-benzodioxol-5-yl)-1-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dimethylurea
CID 12876416
N-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylcarbamoyl)formamide
CID 87890859
N-(1,3-benzodioxol-5-yl)-N,2,2-trimethylpropanamide
CID 110752658
3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea
CID 47135837
3-(1,3-benzodioxol-5-yl)-1-cyclohexyl-1-methylurea
CID 51301770
N'-(1,3-benzodioxol-5-yl)-N-[4-(diethylamino)phenyl]oxamide
CID 108530599
N-(1,3-benzodioxol-5-yl)-N',2,2-trimethyl-N'-phenylpropanediamide
CID 108967602
N-(1,3-benzodioxol-5-yl)-N-methyl-2-sulfanylacetamide
CID 115167015
N-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-methylacetamide
CID 69228367
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
N-(1,3-benzodioxol-5-yl)-2-(ethylamino)-N-methylacetamide
CID 115157761
3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methoxyethyl)urea
CID 51324616

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1,3-benzodioxol-5-yl)-1-methylurea?
The IUPAC name of 1,3-bis(1,3-benzodioxol-5-yl)-1-methylurea (CID 167788947) is 1,3-bis(1,3-benzodioxol-5-yl)-1-methylurea.
What is the SMILES notation for 1,3-bis(1,3-benzodioxol-5-yl)-1-methylurea?
The canonical SMILES for 1,3-bis(1,3-benzodioxol-5-yl)-1-methylurea is CN(C(=O)Nc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-bis(1,3-benzodioxol-5-yl)-1-methylurea?
The InChIKey is PWEZNSDUFFUYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-18(11-3-5-13-15(7-11)23-9-21-13)16(19)17-10-2-4-12-14(6-10)22-8-20-12/h2-7H,8-9H2,1H3,(H,17,19).
What are the key properties of 1,3-bis(1,3-benzodioxol-5-yl)-1-methylurea?
1,3-bis(1,3-benzodioxol-5-yl)-1-methylurea has a molecular weight of 314.30 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1,3-benzodioxol-5-yl)-1-methylurea is sourced from PubChem (CID 167788947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).