1-(2-bromo-4-methylphenyl)-3-[3-(2-methylpropoxy)propyl]urea

C15H23BrN2O2 — CID 47133437

IUPAC1-(2-bromo-4-methylphenyl)-3-[3-(2-methylpropoxy)propyl]urea
SMILESCc1ccc(NC(=O)NCCCOCC(C)C)c(Br)c1
InChIInChI=1S/C15H23BrN2O2/c1-11(2)10-20-8-4-7-17-15(19)18-14-6-5-12(3)9-13(14)16/h5-6,9,11H,4,7-8,10H2,1-3H3,(H2,17,18,19)
InChIKeyFIXDLNFGFXDKDC-UHFFFAOYSA-N
MW343.27 g/mol
LogP3.94
Rot. Bonds7

About 1-(2-bromo-4-methylphenyl)-3-[3-(2-methylpropoxy)propyl]urea

1-(2-bromo-4-methylphenyl)-3-[3-(2-methylpropoxy)propyl]urea (PubChem CID 47133437) has the molecular formula C15H23BrN2O2 and a molecular weight of 343.27 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-3-[3-(2-methylpropoxy)propyl]urea.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-3-[3-(2-methylpropoxy)propyl]urea
PubChem CID47133437
Molecular FormulaC15H23BrN2O2
Molecular Weight343.27 g/mol
Exact Mass342.09
IUPAC Name1-(2-bromo-4-methylphenyl)-3-[3-(2-methylpropoxy)propyl]urea
SMILESCc1ccc(NC(=O)NCCCOCC(C)C)c(Br)c1
InChIInChI=1S/C15H23BrN2O2/c1-11(2)10-20-8-4-7-17-15(19)18-14-6-5-12(3)9-13(14)16/h5-6,9,11H,4,7-8,10H2,1-3H3,(H2,17,18,19)
InChIKeyFIXDLNFGFXDKDC-UHFFFAOYSA-N
XLogP3.94
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 53.94
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

1-(2-bromo-4-methylphenyl)-3-butylurea
CID 28787465
2-amino-2-(4-methylphenyl)-N-[3-(2-methylpropoxy)propyl]acetamide
CID 106151202
1-(2-bromo-4-methylphenyl)-3-[2-(dimethylamino)ethyl]urea
CID 108988244
1-(2-bromo-4-methylphenyl)-3-[2-(2-fluorophenoxy)ethyl]urea
CID 112970298
1-(2-bromo-4-methylphenyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]urea
CID 60542899
4-bromo-3-methyl-N-[3-(2-methylpropoxy)propyl]benzamide
CID 113338751
(2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]-N-propylpropanamide
CID 51928325
1-(4-tert-butylphenyl)-3-[3-(2-methylpropoxy)propyl]urea
CID 52543250
1-(2-bromo-4-methylphenyl)-3-[2-(2-methylphenyl)ethyl]urea
CID 52543091
1-(3-iodophenyl)-3-[3-(2-methylpropoxy)propyl]urea
CID 47133549
1-[1-(4-bromophenyl)ethyl]-3-[3-(2-methylpropoxy)propyl]urea
CID 42954303
5-[(2,4-dibromophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686390

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-3-[3-(2-methylpropoxy)propyl]urea?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-3-[3-(2-methylpropoxy)propyl]urea (CID 47133437) is 1-(2-bromo-4-methylphenyl)-3-[3-(2-methylpropoxy)propyl]urea.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-3-[3-(2-methylpropoxy)propyl]urea?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-3-[3-(2-methylpropoxy)propyl]urea is Cc1ccc(NC(=O)NCCCOCC(C)C)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-3-[3-(2-methylpropoxy)propyl]urea?
The InChIKey is FIXDLNFGFXDKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2/c1-11(2)10-20-8-4-7-17-15(19)18-14-6-5-12(3)9-13(14)16/h5-6,9,11H,4,7-8,10H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-(2-bromo-4-methylphenyl)-3-[3-(2-methylpropoxy)propyl]urea?
1-(2-bromo-4-methylphenyl)-3-[3-(2-methylpropoxy)propyl]urea has a molecular weight of 343.27 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)-3-[3-(2-methylpropoxy)propyl]urea is sourced from PubChem (CID 47133437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).