1-[1-(4-bromophenyl)ethyl]-3-[3-(2-methylpropoxy)propyl]urea

C16H25BrN2O2 — CID 42954303

IUPAC1-[1-(4-bromophenyl)ethyl]-3-[3-(2-methylpropoxy)propyl]urea
SMILESCC(C)COCCCNC(=O)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C16H25BrN2O2/c1-12(2)11-21-10-4-9-18-16(20)19-13(3)14-5-7-15(17)8-6-14/h5-8,12-13H,4,9-11H2,1-3H3,(H2,18,19,20)
InChIKeyYWJFOKPBFROQMS-UHFFFAOYSA-N
MW357.29 g/mol
LogP3.87
Rot. Bonds8

About 1-[1-(4-bromophenyl)ethyl]-3-[3-(2-methylpropoxy)propyl]urea

1-[1-(4-bromophenyl)ethyl]-3-[3-(2-methylpropoxy)propyl]urea (PubChem CID 42954303) has the molecular formula C16H25BrN2O2 and a molecular weight of 357.29 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)ethyl]-3-[3-(2-methylpropoxy)propyl]urea.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)ethyl]-3-[3-(2-methylpropoxy)propyl]urea
PubChem CID42954303
Molecular FormulaC16H25BrN2O2
Molecular Weight357.29 g/mol
Exact Mass356.11
IUPAC Name1-[1-(4-bromophenyl)ethyl]-3-[3-(2-methylpropoxy)propyl]urea
SMILESCC(C)COCCCNC(=O)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C16H25BrN2O2/c1-12(2)11-21-10-4-9-18-16(20)19-13(3)14-5-7-15(17)8-6-14/h5-8,12-13H,4,9-11H2,1-3H3,(H2,18,19,20)
InChIKeyYWJFOKPBFROQMS-UHFFFAOYSA-N
XLogP3.87
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1S)-1-(4-bromophenyl)ethyl]carbamoylamino]propanoic acid
CID 94221926
1-[1-(4-chlorophenyl)ethyl]-3-[3-(2-hydroxyethoxy)propyl]urea
CID 110024080
1-(4-bromophenyl)-N-[2-(2-methylpropoxy)ethyl]ethanamine
CID 115676446
2-amino-2-(4-methylphenyl)-N-[3-(2-methylpropoxy)propyl]acetamide
CID 106151202
4-bromo-N-[2-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111402411
1-[2-(dimethylamino)-1-phenylethyl]-3-[3-(2-methylpropoxy)propyl]urea
CID 86994311
1-[(1S)-1-(4-bromophenyl)ethyl]-3-methylurea
CID 106831663
1-[(1R)-1-(4-bromophenyl)ethyl]-3-methylurea
CID 58762667
2-amino-4-bromo-N-[3-(2-methylpropoxy)propyl]benzamide
CID 79713860
3-[1-(4-bromophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66175941
1-[3-(cyclopropylmethoxy)propyl]-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 86994280
1-(2-bromo-4-methylphenyl)-3-[3-(2-methylpropoxy)propyl]urea
CID 47133437

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)ethyl]-3-[3-(2-methylpropoxy)propyl]urea?
The IUPAC name of 1-[1-(4-bromophenyl)ethyl]-3-[3-(2-methylpropoxy)propyl]urea (CID 42954303) is 1-[1-(4-bromophenyl)ethyl]-3-[3-(2-methylpropoxy)propyl]urea.
What is the SMILES notation for 1-[1-(4-bromophenyl)ethyl]-3-[3-(2-methylpropoxy)propyl]urea?
The canonical SMILES for 1-[1-(4-bromophenyl)ethyl]-3-[3-(2-methylpropoxy)propyl]urea is CC(C)COCCCNC(=O)NC(C)c1ccc(Br)cc1.
What is the InChIKey of 1-[1-(4-bromophenyl)ethyl]-3-[3-(2-methylpropoxy)propyl]urea?
The InChIKey is YWJFOKPBFROQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O2/c1-12(2)11-21-10-4-9-18-16(20)19-13(3)14-5-7-15(17)8-6-14/h5-8,12-13H,4,9-11H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[1-(4-bromophenyl)ethyl]-3-[3-(2-methylpropoxy)propyl]urea?
1-[1-(4-bromophenyl)ethyl]-3-[3-(2-methylpropoxy)propyl]urea has a molecular weight of 357.29 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)ethyl]-3-[3-(2-methylpropoxy)propyl]urea is sourced from PubChem (CID 42954303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).