1-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-ethylurea

C18H19BrN2O3 — CID 78874741

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-ethylurea
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc(C)c(Br)c1
InChIInChI=1S/C18H19BrN2O3/c1-3-21(10-13-5-7-16-17(8-13)24-11-23-16)18(22)20-14-6-4-12(2)15(19)9-14/h4-9H,3,10-11H2,1-2H3,(H,20,22)
InChIKeyXDASVQATAIYCLL-UHFFFAOYSA-N
MW391.27 g/mol
LogP4.54
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-ethylurea

1-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-ethylurea (PubChem CID 78874741) has the molecular formula C18H19BrN2O3 and a molecular weight of 391.27 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-ethylurea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-ethylurea
PubChem CID78874741
Molecular FormulaC18H19BrN2O3
Molecular Weight391.27 g/mol
Exact Mass390.06
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-ethylurea
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc(C)c(Br)c1
InChIInChI=1S/C18H19BrN2O3/c1-3-21(10-13-5-7-16-17(8-13)24-11-23-16)18(22)20-14-6-4-12(2)15(19)9-14/h4-9H,3,10-11H2,1-2H3,(H,20,22)
InChIKeyXDASVQATAIYCLL-UHFFFAOYSA-N
XLogP4.54
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[4-(trifluoromethyl)phenyl]urea
CID 47032200
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(3-methoxyphenyl)urea
CID 51328316
1,3-benzodioxol-5-ylmethyl-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-methylazanium
CID 8747978
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-ethylurea
CID 56566361
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(1,3-dithian-2-yl)phenyl]-1-ethylurea
CID 55698763
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea
CID 24612399
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylanilino)propanamide
CID 109022653
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylurea
CID 86925059
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
CID 54874683
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(3-chloro-4-methylphenyl)acetamide
CID 113163297
N-[3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide
CID 55792486

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-ethylurea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-ethylurea (CID 78874741) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-ethylurea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-ethylurea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-ethylurea is CCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc(C)c(Br)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-ethylurea?
The InChIKey is XDASVQATAIYCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3/c1-3-21(10-13-5-7-16-17(8-13)24-11-23-16)18(22)20-14-6-4-12(2)15(19)9-14/h4-9H,3,10-11H2,1-2H3,(H,20,22).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-ethylurea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-ethylurea has a molecular weight of 391.27 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-ethylurea is sourced from PubChem (CID 78874741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).