1-(3-bromopropyl)-3-(3,4-dichlorophenyl)-1-methylurea

C11H13BrCl2N2O — CID 106441536

IUPAC1-(3-bromopropyl)-3-(3,4-dichlorophenyl)-1-methylurea
SMILESCN(CCCBr)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H13BrCl2N2O/c1-16(6-2-5-12)11(17)15-8-3-4-9(13)10(14)7-8/h3-4,7H,2,5-6H2,1H3,(H,15,17)
InChIKeyNOQMGNXMDSKBAG-UHFFFAOYSA-N
MW340.05 g/mol
LogP4.24
Rot. Bonds4

About 1-(3-bromopropyl)-3-(3,4-dichlorophenyl)-1-methylurea

1-(3-bromopropyl)-3-(3,4-dichlorophenyl)-1-methylurea (PubChem CID 106441536) has the molecular formula C11H13BrCl2N2O and a molecular weight of 340.05 g/mol. Its IUPAC name is 1-(3-bromopropyl)-3-(3,4-dichlorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-(3-bromopropyl)-3-(3,4-dichlorophenyl)-1-methylurea
PubChem CID106441536
Molecular FormulaC11H13BrCl2N2O
Molecular Weight340.05 g/mol
Exact Mass337.96
IUPAC Name1-(3-bromopropyl)-3-(3,4-dichlorophenyl)-1-methylurea
SMILESCN(CCCBr)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H13BrCl2N2O/c1-16(6-2-5-12)11(17)15-8-3-4-9(13)10(14)7-8/h3-4,7H,2,5-6H2,1H3,(H,15,17)
InChIKeyNOQMGNXMDSKBAG-UHFFFAOYSA-N
XLogP4.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.05
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-(3-bromopropyl)-3-(3,4-dichlorophenyl)-1-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,4-dichlorophenyl)-1-(3-hydroxypropyl)-1-methylurea
CID 114230641
1-butyl-3-(3,4-dichlorophenyl)-1-methylurea;N-phenylacetamide
CID 174814667
1-(3-bromopropyl)-3-(2,5-dichlorophenyl)-1-methylurea
CID 106441565
1-(3-bromopropyl)-1-methyl-3-(3-methylphenyl)urea
CID 106441564
1-(3-bromopropyl)-1-methyl-3-phenylurea
CID 106441527
3-(3,4-dichlorophenyl)-1-methyl-1-(2-methylpropyl)urea
CID 47278262
3-(3,4-dichlorophenyl)-1-methyl-1-(methylsulfanylmethyl)urea
CID 21414071
5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid
CID 61186407
2-chloro-5-[[3-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 114230397
1-[(3,4-dichlorophenyl)carbamoyl]-1,3,3-trimethylurea
CID 12876090
3-(3,4-dichlorophenyl)-1-methyl-1-(methylamino)urea
CID 12537925
3-(3,4-dichlorophenyl)-1,1-dimethylurea;1,1-dimethylurea
CID 175137173

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-3-(3,4-dichlorophenyl)-1-methylurea?
The IUPAC name of 1-(3-bromopropyl)-3-(3,4-dichlorophenyl)-1-methylurea (CID 106441536) is 1-(3-bromopropyl)-3-(3,4-dichlorophenyl)-1-methylurea.
What is the SMILES notation for 1-(3-bromopropyl)-3-(3,4-dichlorophenyl)-1-methylurea?
The canonical SMILES for 1-(3-bromopropyl)-3-(3,4-dichlorophenyl)-1-methylurea is CN(CCCBr)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3-bromopropyl)-3-(3,4-dichlorophenyl)-1-methylurea?
The InChIKey is NOQMGNXMDSKBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrCl2N2O/c1-16(6-2-5-12)11(17)15-8-3-4-9(13)10(14)7-8/h3-4,7H,2,5-6H2,1H3,(H,15,17).
What are the key properties of 1-(3-bromopropyl)-3-(3,4-dichlorophenyl)-1-methylurea?
1-(3-bromopropyl)-3-(3,4-dichlorophenyl)-1-methylurea has a molecular weight of 340.05 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-3-(3,4-dichlorophenyl)-1-methylurea is sourced from PubChem (CID 106441536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).