3-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea

C18H19ClN2O3 — CID 17485093

IUPAC3-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C18H19ClN2O3/c1-21(18(22)20-11-13-3-2-4-15(19)9-13)12-14-5-6-16-17(10-14)24-8-7-23-16/h2-6,9-10H,7-8,11-12H2,1H3,(H,20,22)
InChIKeyRUMRPQCXXKTHRT-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.45
Rot. Bonds4

About 3-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea

3-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea (PubChem CID 17485093) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea
PubChem CID17485093
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name3-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C18H19ClN2O3/c1-21(18(22)20-11-13-3-2-4-15(19)9-13)12-14-5-6-16-17(10-14)24-8-7-23-16/h2-6,9-10H,7-8,11-12H2,1H3,(H,20,22)
InChIKeyRUMRPQCXXKTHRT-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methanamine
CID 28643591
1-[(5-chlorothiophen-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea
CID 55456845
4-[[2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl(methyl)amino]methyl]-N-methylbenzamide
CID 27538033
1-[(3-chlorophenyl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea
CID 60605444
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-(2-methylpropyl)urea
CID 47128112
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-methoxyphenyl)methyl]-1-methylurea
CID 38149909
(2R)-2-amino-2-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylacetamide
CID 124739220
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea
CID 38162398
3-[(3-chlorophenyl)methylcarbamoyl-methylamino]propanoic acid
CID 62532266
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 9014242
3-[(3-chlorophenyl)methyl]-1-methyl-1-phenylurea
CID 110301228
1-[(3-chlorophenyl)methyl]-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-methylurea
CID 38326031

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea (CID 17485093) is 3-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea is CN(Cc1ccc2c(c1)OCCO2)C(=O)NCc1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea?
The InChIKey is RUMRPQCXXKTHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-21(18(22)20-11-13-3-2-4-15(19)9-13)12-14-5-6-16-17(10-14)24-8-7-23-16/h2-6,9-10H,7-8,11-12H2,1H3,(H,20,22).
What are the key properties of 3-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea?
3-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea has a molecular weight of 346.81 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea is sourced from PubChem (CID 17485093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).