1-[(4-bromophenyl)methyl]-3-[3-(4-tert-butylphenoxy)propyl]urea

C21H27BrN2O2 — CID 108882982

IUPAC1-[(4-bromophenyl)methyl]-3-[3-(4-tert-butylphenoxy)propyl]urea
SMILESCC(C)(C)c1ccc(OCCCNC(=O)NCc2ccc(Br)cc2)cc1
InChIInChI=1S/C21H27BrN2O2/c1-21(2,3)17-7-11-19(12-8-17)26-14-4-13-23-20(25)24-15-16-5-9-18(22)10-6-16/h5-12H,4,13-15H2,1-3H3,(H2,23,24,25)
InChIKeyBRPORCWFUKIMKO-UHFFFAOYSA-N
MW419.36 g/mol
LogP5.01
Rot. Bonds7

About 1-[(4-bromophenyl)methyl]-3-[3-(4-tert-butylphenoxy)propyl]urea

1-[(4-bromophenyl)methyl]-3-[3-(4-tert-butylphenoxy)propyl]urea (PubChem CID 108882982) has the molecular formula C21H27BrN2O2 and a molecular weight of 419.36 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-[3-(4-tert-butylphenoxy)propyl]urea.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-[3-(4-tert-butylphenoxy)propyl]urea
PubChem CID108882982
Molecular FormulaC21H27BrN2O2
Molecular Weight419.36 g/mol
Exact Mass418.13
IUPAC Name1-[(4-bromophenyl)methyl]-3-[3-(4-tert-butylphenoxy)propyl]urea
SMILESCC(C)(C)c1ccc(OCCCNC(=O)NCc2ccc(Br)cc2)cc1
InChIInChI=1S/C21H27BrN2O2/c1-21(2,3)17-7-11-19(12-8-17)26-14-4-13-23-20(25)24-15-16-5-9-18(22)10-6-16/h5-12H,4,13-15H2,1-3H3,(H2,23,24,25)
InChIKeyBRPORCWFUKIMKO-UHFFFAOYSA-N
XLogP5.01
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.36
LogP ≤ 55.01
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-[3-(4-tert-butylphenoxy)propyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108882974
1-[3-(4-tert-butylphenoxy)propyl]-3-ethylurea
CID 108882801
1-butyl-3-[3-(4-tert-butylphenoxy)propyl]urea
CID 108882694
1-[2-(4-bromophenyl)ethyl]-3-[(4-ethoxyphenyl)methyl]urea
CID 108884614
1-[3-(4-tert-butylphenoxy)propyl]-3-[2-(diethylamino)ethyl]urea
CID 108882809
1-[(4-bromophenyl)methyl]-3-(4-tert-butylphenyl)urea
CID 108884917
1-[3-(4-tert-butylphenoxy)propyl]-3-cyclopropylurea
CID 108882913
1-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]benzene
CID 60627963
1-[2-(4-bromophenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 112971288
1-[(4-bromophenyl)methyl]-3-(5-hydroxypentyl)urea
CID 108899482
1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea
CID 112972107
1-[2-(4-tert-butylphenoxy)ethyl]-3-(1,3-thiazol-5-ylmethyl)urea
CID 166210884

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-[3-(4-tert-butylphenoxy)propyl]urea?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-[3-(4-tert-butylphenoxy)propyl]urea (CID 108882982) is 1-[(4-bromophenyl)methyl]-3-[3-(4-tert-butylphenoxy)propyl]urea.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-[3-(4-tert-butylphenoxy)propyl]urea?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-[3-(4-tert-butylphenoxy)propyl]urea is CC(C)(C)c1ccc(OCCCNC(=O)NCc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-[3-(4-tert-butylphenoxy)propyl]urea?
The InChIKey is BRPORCWFUKIMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O2/c1-21(2,3)17-7-11-19(12-8-17)26-14-4-13-23-20(25)24-15-16-5-9-18(22)10-6-16/h5-12H,4,13-15H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[(4-bromophenyl)methyl]-3-[3-(4-tert-butylphenoxy)propyl]urea?
1-[(4-bromophenyl)methyl]-3-[3-(4-tert-butylphenoxy)propyl]urea has a molecular weight of 419.36 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-[3-(4-tert-butylphenoxy)propyl]urea is sourced from PubChem (CID 108882982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).