1-[(3-bromophenyl)methyl]-3-(2-phenylethyl)urea

C16H17BrN2O — CID 60601402

IUPAC1-[(3-bromophenyl)methyl]-3-(2-phenylethyl)urea
SMILESO=C(NCCc1ccccc1)NCc1cccc(Br)c1
InChIInChI=1S/C16H17BrN2O/c17-15-8-4-7-14(11-15)12-19-16(20)18-10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H2,18,19,20)
InChIKeyAPEDHCBTQFSYFC-UHFFFAOYSA-N
MW333.23 g/mol
LogP3.49
Rot. Bonds5

About 1-[(3-bromophenyl)methyl]-3-(2-phenylethyl)urea

1-[(3-bromophenyl)methyl]-3-(2-phenylethyl)urea (PubChem CID 60601402) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-(2-phenylethyl)urea
PubChem CID60601402
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name1-[(3-bromophenyl)methyl]-3-(2-phenylethyl)urea
SMILESO=C(NCCc1ccccc1)NCc1cccc(Br)c1
InChIInChI=1S/C16H17BrN2O/c17-15-8-4-7-14(11-15)12-19-16(20)18-10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H2,18,19,20)
InChIKeyAPEDHCBTQFSYFC-UHFFFAOYSA-N
XLogP3.49
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-benzyl-3-[2-(3-bromophenyl)ethyl]urea
CID 108871346
1-[(3-bromophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 108898959
1-[(3-bromophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108898814
1-[2-(3-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea
CID 108901652
1-[(3-fluorophenyl)methyl]-3-(2-phenylethyl)urea
CID 47172429
2-[(3-bromophenyl)methylcarbamoylamino]acetic acid
CID 16781261
1-[(3-bromophenyl)methyl]-3-(2-cyanoethyl)urea
CID 108899023
1-[2-(3-bromophenyl)ethyl]-3-[(4-ethoxyphenyl)methyl]urea
CID 108884611
1-[(3-bromophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134372
1-[2-(3-bromophenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108901593
N-[2-(3-bromophenyl)ethyl]benzamide
CID 90847047
1-[(3-bromophenyl)methyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]urea
CID 86952368

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-(2-phenylethyl)urea?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-(2-phenylethyl)urea (CID 60601402) is 1-[(3-bromophenyl)methyl]-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-(2-phenylethyl)urea?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-(2-phenylethyl)urea is O=C(NCCc1ccccc1)NCc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-(2-phenylethyl)urea?
The InChIKey is APEDHCBTQFSYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c17-15-8-4-7-14(11-15)12-19-16(20)18-10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H2,18,19,20).
What are the key properties of 1-[(3-bromophenyl)methyl]-3-(2-phenylethyl)urea?
1-[(3-bromophenyl)methyl]-3-(2-phenylethyl)urea has a molecular weight of 333.23 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-(2-phenylethyl)urea is sourced from PubChem (CID 60601402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).