1-(4-bromo-3-methylphenyl)-3-(2,2-dimethoxyethyl)urea

C12H17BrN2O3 — CID 127586988

IUPAC1-(4-bromo-3-methylphenyl)-3-(2,2-dimethoxyethyl)urea
SMILESCOC(CNC(=O)Nc1ccc(Br)c(C)c1)OC
InChIInChI=1S/C12H17BrN2O3/c1-8-6-9(4-5-10(8)13)15-12(16)14-7-11(17-2)18-3/h4-6,11H,7H2,1-3H3,(H2,14,15,16)
InChIKeyBUSOFECLPOHRGW-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.50
Rot. Bonds5

About 1-(4-bromo-3-methylphenyl)-3-(2,2-dimethoxyethyl)urea

1-(4-bromo-3-methylphenyl)-3-(2,2-dimethoxyethyl)urea (PubChem CID 127586988) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-(2,2-dimethoxyethyl)urea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-(2,2-dimethoxyethyl)urea
PubChem CID127586988
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name1-(4-bromo-3-methylphenyl)-3-(2,2-dimethoxyethyl)urea
SMILESCOC(CNC(=O)Nc1ccc(Br)c(C)c1)OC
InChIInChI=1S/C12H17BrN2O3/c1-8-6-9(4-5-10(8)13)15-12(16)14-7-11(17-2)18-3/h4-6,11H,7H2,1-3H3,(H2,14,15,16)
InChIKeyBUSOFECLPOHRGW-UHFFFAOYSA-N
XLogP2.50
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)urea
CID 4524183
1-(4-bromo-3-methylphenyl)-3-[(2-methoxyphenyl)methyl]urea
CID 108897435
1-(4-bromo-3-methylphenyl)-3-(3,5-dimethoxyphenyl)urea
CID 108869555
1-(4-bromo-3-methylphenyl)-3-[3-[(4-bromo-3-methylphenyl)carbamoylamino]phenyl]urea
CID 139171111
ethyl 4-[(4-bromo-3-methylphenyl)carbamoylamino]benzoate
CID 46859887
2-bromo-5-(2-methoxypropylcarbamoylamino)benzoic acid
CID 102699767
2-[(4-bromo-3-methylphenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81084105
1-(2,2-dimethoxyethyl)-3-(2,4,5-trimethylphenyl)urea
CID 3463712
1-(2,2-dimethoxyethyl)-3-(4-ethoxyphenyl)urea
CID 3823271
1-(4-bromo-3-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea
CID 112974037
1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-3-(2,2-dimethoxyethyl)urea
CID 137407284
1-(4-bromo-3-methylphenyl)-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 112971484

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-(2,2-dimethoxyethyl)urea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-(2,2-dimethoxyethyl)urea (CID 127586988) is 1-(4-bromo-3-methylphenyl)-3-(2,2-dimethoxyethyl)urea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-(2,2-dimethoxyethyl)urea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-(2,2-dimethoxyethyl)urea is COC(CNC(=O)Nc1ccc(Br)c(C)c1)OC.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-(2,2-dimethoxyethyl)urea?
The InChIKey is BUSOFECLPOHRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-8-6-9(4-5-10(8)13)15-12(16)14-7-11(17-2)18-3/h4-6,11H,7H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-(2,2-dimethoxyethyl)urea?
1-(4-bromo-3-methylphenyl)-3-(2,2-dimethoxyethyl)urea has a molecular weight of 317.18 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-(2,2-dimethoxyethyl)urea is sourced from PubChem (CID 127586988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).