1-(4-bromo-2,6-dimethylphenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea

C15H21BrN2O3 — CID 3670010

IUPAC1-(4-bromo-2,6-dimethylphenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea
SMILESCc1cc(Br)cc(C)c1NC(=O)NCC1COC(C)(C)O1
InChIInChI=1S/C15H21BrN2O3/c1-9-5-11(16)6-10(2)13(9)18-14(19)17-7-12-8-20-15(3,4)21-12/h5-6,12H,7-8H2,1-4H3,(H2,17,18,19)
InChIKeyLOMUVEJEHHUHTH-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.34
Rot. Bonds3

About 1-(4-bromo-2,6-dimethylphenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea

1-(4-bromo-2,6-dimethylphenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea (PubChem CID 3670010) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 1-(4-bromo-2,6-dimethylphenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-bromo-2,6-dimethylphenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea
PubChem CID3670010
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name1-(4-bromo-2,6-dimethylphenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea
SMILESCc1cc(Br)cc(C)c1NC(=O)NCC1COC(C)(C)O1
InChIInChI=1S/C15H21BrN2O3/c1-9-5-11(16)6-10(2)13(9)18-14(19)17-7-12-8-20-15(3,4)21-12/h5-6,12H,7-8H2,1-4H3,(H2,17,18,19)
InChIKeyLOMUVEJEHHUHTH-UHFFFAOYSA-N
XLogP3.34
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(4-bromo-2,6-dimethylphenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea with MolForge

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Related Compounds

5-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylbenzamide
CID 103800461
3-bromo-5-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]benzamide
CID 103827212
1-(3,4-dichlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea
CID 103800949
1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2-methoxy-5-methylphenyl)urea
CID 3670112
4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-pyrrole-2-carboxamide
CID 103800559
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 97022435
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,5-dimethylfuran-3-carboxamide
CID 103762598
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]benzamide
CID 3669993
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,5-dimethylbenzamide
CID 113264578
4-bromo-1-cyclopropyl-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrrole-2-carboxamide
CID 107390208
2-bromo-N,N'-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanediamide
CID 22369352
1-(4-bromo-2,6-dimethylphenyl)-3-(2-hydroxyethyl)urea
CID 47237413

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-dimethylphenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea?
The IUPAC name of 1-(4-bromo-2,6-dimethylphenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea (CID 3670010) is 1-(4-bromo-2,6-dimethylphenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea.
What is the SMILES notation for 1-(4-bromo-2,6-dimethylphenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea?
The canonical SMILES for 1-(4-bromo-2,6-dimethylphenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea is Cc1cc(Br)cc(C)c1NC(=O)NCC1COC(C)(C)O1.
What is the InChIKey of 1-(4-bromo-2,6-dimethylphenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea?
The InChIKey is LOMUVEJEHHUHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-9-5-11(16)6-10(2)13(9)18-14(19)17-7-12-8-20-15(3,4)21-12/h5-6,12H,7-8H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-(4-bromo-2,6-dimethylphenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea?
1-(4-bromo-2,6-dimethylphenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea has a molecular weight of 357.25 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-dimethylphenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea is sourced from PubChem (CID 3670010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).