3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-1-methylurea

C18H19ClN2O3 — CID 51326047

IUPAC3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-1-methylurea
SMILESCC(NC(=O)N(C)Cc1ccc(Cl)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19ClN2O3/c1-12(14-5-8-16-17(9-14)24-11-23-16)20-18(22)21(2)10-13-3-6-15(19)7-4-13/h3-9,12H,10-11H2,1-2H3,(H,20,22)
InChIKeyMIKDXEQADIZLTD-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.97
Rot. Bonds4

About 3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-1-methylurea

3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-1-methylurea (PubChem CID 51326047) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is 3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-1-methylurea
PubChem CID51326047
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-1-methylurea
SMILESCC(NC(=O)N(C)Cc1ccc(Cl)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19ClN2O3/c1-12(14-5-8-16-17(9-14)24-11-23-16)20-18(22)21(2)10-13-3-6-15(19)7-4-13/h3-9,12H,10-11H2,1-2H3,(H,20,22)
InChIKeyMIKDXEQADIZLTD-UHFFFAOYSA-N
XLogP3.97
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(2,4-difluorophenyl)methyl]-1-methylurea
CID 134001853
(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)-3-methylbutanamide
CID 35067201
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 9389918
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 16540605
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9389903
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide
CID 35079496
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylurea
CID 95206358
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133453
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chlorofuran-3-carboxamide
CID 106685734
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chlorophenyl)sulfonylpropanamide
CID 42896436
3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 31988959

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-1-methylurea?
The IUPAC name of 3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-1-methylurea (CID 51326047) is 3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-1-methylurea?
The canonical SMILES for 3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-1-methylurea is CC(NC(=O)N(C)Cc1ccc(Cl)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-1-methylurea?
The InChIKey is MIKDXEQADIZLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-12(14-5-8-16-17(9-14)24-11-23-16)20-18(22)21(2)10-13-3-6-15(19)7-4-13/h3-9,12H,10-11H2,1-2H3,(H,20,22).
What are the key properties of 3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-1-methylurea?
3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-1-methylurea has a molecular weight of 346.81 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-1-methylurea is sourced from PubChem (CID 51326047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).