1-(2-bromoethyl)-3-(4-heptylphenyl)urea

C16H25BrN2O — CID 86013146

IUPAC1-(2-bromoethyl)-3-(4-heptylphenyl)urea
SMILESCCCCCCCc1ccc(NC(=O)NCCBr)cc1
InChIInChI=1S/C16H25BrN2O/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)19-16(20)18-13-12-17/h8-11H,2-7,12-13H2,1H3,(H2,18,19,20)
InChIKeyQQKAXIQXUOJUNC-UHFFFAOYSA-N
MW341.29 g/mol
LogP4.72
Rot. Bonds9

About 1-(2-bromoethyl)-3-(4-heptylphenyl)urea

1-(2-bromoethyl)-3-(4-heptylphenyl)urea (PubChem CID 86013146) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is 1-(2-bromoethyl)-3-(4-heptylphenyl)urea.

Molecular Properties

Compound Name1-(2-bromoethyl)-3-(4-heptylphenyl)urea
PubChem CID86013146
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name1-(2-bromoethyl)-3-(4-heptylphenyl)urea
SMILESCCCCCCCc1ccc(NC(=O)NCCBr)cc1
InChIInChI=1S/C16H25BrN2O/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)19-16(20)18-13-12-17/h8-11H,2-7,12-13H2,1H3,(H2,18,19,20)
InChIKeyQQKAXIQXUOJUNC-UHFFFAOYSA-N
XLogP4.72
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-heptylphenyl)-3-propylurea
CID 142021842
1-(2-chloroethyl)-3-(4-decylphenyl)urea
CID 10382534
4-[4-(butylcarbamoylamino)phenyl]butanoic acid
CID 68943734
1-[3-[heptyl(octyl)amino]propyl]-3-[4-[[4-[3-[heptyl(octyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954770
3-[4-(butylcarbamoylamino)phenyl]propanamide
CID 91054834
1-octadecyl-3-[4-[[4-(octadecylamino)phenyl]methyl]phenyl]urea
CID 176858089
1-(4-bromophenyl)-3-(4-butylphenyl)urea
CID 108869207
N-(4-heptylphenyl)heptanamide
CID 101077737
4-[(4-butylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 80537856
1-(4-butylphenyl)-3-(4-ethylphenyl)urea
CID 4616049
1-decyl-3-[10-(4-hydroxyphenyl)decyl]urea
CID 18183954
1-(4-fluorophenyl)-3-octadecylurea
CID 4518520

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-3-(4-heptylphenyl)urea?
The IUPAC name of 1-(2-bromoethyl)-3-(4-heptylphenyl)urea (CID 86013146) is 1-(2-bromoethyl)-3-(4-heptylphenyl)urea.
What is the SMILES notation for 1-(2-bromoethyl)-3-(4-heptylphenyl)urea?
The canonical SMILES for 1-(2-bromoethyl)-3-(4-heptylphenyl)urea is CCCCCCCc1ccc(NC(=O)NCCBr)cc1.
What is the InChIKey of 1-(2-bromoethyl)-3-(4-heptylphenyl)urea?
The InChIKey is QQKAXIQXUOJUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)19-16(20)18-13-12-17/h8-11H,2-7,12-13H2,1H3,(H2,18,19,20).
What are the key properties of 1-(2-bromoethyl)-3-(4-heptylphenyl)urea?
1-(2-bromoethyl)-3-(4-heptylphenyl)urea has a molecular weight of 341.29 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-3-(4-heptylphenyl)urea is sourced from PubChem (CID 86013146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).