1-benzyl-3-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylurea

C19H23BrN2O2 — CID 112971306

IUPAC1-benzyl-3-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylurea
SMILESCC(C)N(Cc1ccccc1)C(=O)NCCOc1ccc(Br)cc1
InChIInChI=1S/C19H23BrN2O2/c1-15(2)22(14-16-6-4-3-5-7-16)19(23)21-12-13-24-18-10-8-17(20)9-11-18/h3-11,15H,12-14H2,1-2H3,(H,21,23)
InChIKeyROZITGSZBAAPNS-UHFFFAOYSA-N
MW391.31 g/mol
LogP4.45
Rot. Bonds7

About 1-benzyl-3-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylurea

1-benzyl-3-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylurea (PubChem CID 112971306) has the molecular formula C19H23BrN2O2 and a molecular weight of 391.31 g/mol. Its IUPAC name is 1-benzyl-3-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylurea.

Molecular Properties

Compound Name1-benzyl-3-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylurea
PubChem CID112971306
Molecular FormulaC19H23BrN2O2
Molecular Weight391.31 g/mol
Exact Mass390.09
IUPAC Name1-benzyl-3-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylurea
SMILESCC(C)N(Cc1ccccc1)C(=O)NCCOc1ccc(Br)cc1
InChIInChI=1S/C19H23BrN2O2/c1-15(2)22(14-16-6-4-3-5-7-16)19(23)21-12-13-24-18-10-8-17(20)9-11-18/h3-11,15H,12-14H2,1-2H3,(H,21,23)
InChIKeyROZITGSZBAAPNS-UHFFFAOYSA-N
XLogP4.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[3-(4-methylphenoxy)propyl]-1-propan-2-ylurea
CID 108881235
1-benzyl-3-[2-(4-bromophenyl)ethyl]-1-propan-2-ylurea
CID 108902247
1-benzyl-3-[2-(2-methoxyphenoxy)ethyl]-1-propan-2-ylurea
CID 112971419
1-benzyl-1-propan-2-yl-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974315
1-benzyl-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea
CID 112972527
1-benzyl-3-[2-(2,3-dimethoxyphenoxy)ethyl]-1-propan-2-ylurea
CID 112975497
2-[3-phenoxypropylcarbamoyl(propan-2-yl)amino]acetic acid
CID 62380426
1-benzyl-3-ethyl-1-propan-2-ylurea
CID 108890429
1-benzyl-3-[2-(3-bromophenoxy)ethyl]-1-methylurea
CID 112971158
1-benzyl-1-ethyl-3-(2-phenoxyethyl)urea
CID 108887045
4-[[benzyl(propan-2-yl)carbamoyl]amino]-2-methylbutanoic acid
CID 80537936
tert-butyl N-[2-[[benzyl(propan-2-yl)carbamoyl]amino]ethyl]carbamate
CID 108864351

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylurea?
The IUPAC name of 1-benzyl-3-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylurea (CID 112971306) is 1-benzyl-3-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylurea.
What is the SMILES notation for 1-benzyl-3-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylurea?
The canonical SMILES for 1-benzyl-3-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylurea is CC(C)N(Cc1ccccc1)C(=O)NCCOc1ccc(Br)cc1.
What is the InChIKey of 1-benzyl-3-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylurea?
The InChIKey is ROZITGSZBAAPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O2/c1-15(2)22(14-16-6-4-3-5-7-16)19(23)21-12-13-24-18-10-8-17(20)9-11-18/h3-11,15H,12-14H2,1-2H3,(H,21,23).
What are the key properties of 1-benzyl-3-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylurea?
1-benzyl-3-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylurea has a molecular weight of 391.31 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylurea is sourced from PubChem (CID 112971306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).