3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3-methoxyphenyl)methyl]-1-methylurea

C18H19BrN2O4 — CID 55695378

IUPAC3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3-methoxyphenyl)methyl]-1-methylurea
SMILESCOc1cccc(CN(C)C(=O)Nc2cc3c(cc2Br)OCCO3)c1
InChIInChI=1S/C18H19BrN2O4/c1-21(11-12-4-3-5-13(8-12)23-2)18(22)20-15-10-17-16(9-14(15)19)24-6-7-25-17/h3-5,8-10H,6-7,11H2,1-2H3,(H,20,22)
InChIKeyWYGOFHAHBHUYOX-UHFFFAOYSA-N
MW407.26 g/mol
LogP3.89
Rot. Bonds4

About 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3-methoxyphenyl)methyl]-1-methylurea

3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3-methoxyphenyl)methyl]-1-methylurea (PubChem CID 55695378) has the molecular formula C18H19BrN2O4 and a molecular weight of 407.26 g/mol. Its IUPAC name is 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3-methoxyphenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3-methoxyphenyl)methyl]-1-methylurea
PubChem CID55695378
Molecular FormulaC18H19BrN2O4
Molecular Weight407.26 g/mol
Exact Mass406.05
IUPAC Name3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3-methoxyphenyl)methyl]-1-methylurea
SMILESCOc1cccc(CN(C)C(=O)Nc2cc3c(cc2Br)OCCO3)c1
InChIInChI=1S/C18H19BrN2O4/c1-21(11-12-4-3-5-13(8-12)23-2)18(22)20-15-10-17-16(9-14(15)19)24-6-7-25-17/h3-5,8-10H,6-7,11H2,1-2H3,(H,20,22)
InChIKeyWYGOFHAHBHUYOX-UHFFFAOYSA-N
XLogP3.89
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3-methoxyphenyl)methyl]-1-methylurea with MolForge

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea
CID 30937905
3-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea
CID 55472944
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methylurea
CID 71882269
1-[(3-methoxyphenyl)methyl]-1-methyl-3-[3-(phenylcarbamoylamino)phenyl]urea
CID 55698533
3-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(3-methoxyphenyl)methyl]-1-methylurea
CID 59380951
(2R)-2-[[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79009414
2,5-dibromo-N-[(3-methoxyphenyl)methyl]-N-methylbenzamide
CID 114371373
N-[(3-methoxyphenyl)methyl]-N-methylcyclopropanecarboxamide
CID 60630648
3-methoxy-N-[(3-methoxyphenyl)methyl]-N-methylbenzamide
CID 22070414
3-bromo-2-chloro-N-[(3-methoxyphenyl)methyl]-N-methylbenzamide
CID 103975419
(3R)-N-[(3-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8960536
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methylurea
CID 47852257

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3-methoxyphenyl)methyl]-1-methylurea?
The IUPAC name of 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3-methoxyphenyl)methyl]-1-methylurea (CID 55695378) is 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3-methoxyphenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3-methoxyphenyl)methyl]-1-methylurea?
The canonical SMILES for 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3-methoxyphenyl)methyl]-1-methylurea is COc1cccc(CN(C)C(=O)Nc2cc3c(cc2Br)OCCO3)c1.
What is the InChIKey of 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3-methoxyphenyl)methyl]-1-methylurea?
The InChIKey is WYGOFHAHBHUYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O4/c1-21(11-12-4-3-5-13(8-12)23-2)18(22)20-15-10-17-16(9-14(15)19)24-6-7-25-17/h3-5,8-10H,6-7,11H2,1-2H3,(H,20,22).
What are the key properties of 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3-methoxyphenyl)methyl]-1-methylurea?
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3-methoxyphenyl)methyl]-1-methylurea has a molecular weight of 407.26 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3-methoxyphenyl)methyl]-1-methylurea is sourced from PubChem (CID 55695378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).