1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2,4-dimethoxyphenyl)-1-methylurea

C18H19ClN2O5 — CID 55695183

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2,4-dimethoxyphenyl)-1-methylurea
SMILESCOc1cc(OC)c(NC(=O)N(C)Cc2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C18H19ClN2O5/c1-21(9-11-4-5-14-17(6-11)26-10-25-14)18(22)20-13-7-12(19)15(23-2)8-16(13)24-3/h4-8H,9-10H2,1-3H3,(H,20,22)
InChIKeyXIYNRFSCJVLZMZ-UHFFFAOYSA-N
MW378.81 g/mol
LogP3.75
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2,4-dimethoxyphenyl)-1-methylurea

1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2,4-dimethoxyphenyl)-1-methylurea (PubChem CID 55695183) has the molecular formula C18H19ClN2O5 and a molecular weight of 378.81 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2,4-dimethoxyphenyl)-1-methylurea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2,4-dimethoxyphenyl)-1-methylurea
PubChem CID55695183
Molecular FormulaC18H19ClN2O5
Molecular Weight378.81 g/mol
Exact Mass378.10
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2,4-dimethoxyphenyl)-1-methylurea
SMILESCOc1cc(OC)c(NC(=O)N(C)Cc2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C18H19ClN2O5/c1-21(9-11-4-5-14-17(6-11)26-10-25-14)18(22)20-13-7-12(19)15(23-2)8-16(13)24-3/h4-8H,9-10H2,1-3H3,(H,20,22)
InChIKeyXIYNRFSCJVLZMZ-UHFFFAOYSA-N
XLogP3.75
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-(4-chloro-2,5-dimethoxyphenyl)propanamide
CID 17423969
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2,5-dimethoxyphenyl)thiourea
CID 1213399
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2,4-dimethoxyanilino)propanamide
CID 8008872
N-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethoxy-N-methylbenzamide
CID 110753656
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 8746938
2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 108998800
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chloro-2-methoxy-5-methylphenyl)urea
CID 113217424
N-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 2973618
1-benzyl-3-(4-chloro-2-methoxy-5-methylphenyl)-1-methylurea
CID 108988904
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea
CID 30937905
N-(4-chloro-2,5-dimethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
CID 110344498
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 113163301

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2,4-dimethoxyphenyl)-1-methylurea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2,4-dimethoxyphenyl)-1-methylurea (CID 55695183) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2,4-dimethoxyphenyl)-1-methylurea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2,4-dimethoxyphenyl)-1-methylurea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2,4-dimethoxyphenyl)-1-methylurea is COc1cc(OC)c(NC(=O)N(C)Cc2ccc3c(c2)OCO3)cc1Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2,4-dimethoxyphenyl)-1-methylurea?
The InChIKey is XIYNRFSCJVLZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5/c1-21(9-11-4-5-14-17(6-11)26-10-25-14)18(22)20-13-7-12(19)15(23-2)8-16(13)24-3/h4-8H,9-10H2,1-3H3,(H,20,22).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2,4-dimethoxyphenyl)-1-methylurea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2,4-dimethoxyphenyl)-1-methylurea has a molecular weight of 378.81 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2,4-dimethoxyphenyl)-1-methylurea is sourced from PubChem (CID 55695183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).