1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-yl)urea

C13H17BrN2O2 — CID 108887929

IUPAC1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-yl)urea
SMILESO=C(NCCc1ccc(Br)cc1)NC1CCCO1
InChIInChI=1S/C13H17BrN2O2/c14-11-5-3-10(4-6-11)7-8-15-13(17)16-12-2-1-9-18-12/h3-6,12H,1-2,7-9H2,(H2,15,16,17)
InChIKeyNZULFYPOSVRYKJ-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.43
Rot. Bonds4

About 1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-yl)urea

1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-yl)urea (PubChem CID 108887929) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-yl)urea.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-yl)urea
PubChem CID108887929
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-yl)urea
SMILESO=C(NCCc1ccc(Br)cc1)NC1CCCO1
InChIInChI=1S/C13H17BrN2O2/c14-11-5-3-10(4-6-11)7-8-15-13(17)16-12-2-1-9-18-12/h3-6,12H,1-2,7-9H2,(H2,15,16,17)
InChIKeyNZULFYPOSVRYKJ-UHFFFAOYSA-N
XLogP2.43
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-ylmethyl)urea
CID 108902262
1-[2-(4-bromophenyl)ethyl]-3-cyclopentylurea
CID 110775638
1-(oxolan-2-yl)-3-(2-thiophen-2-ylethyl)urea
CID 110706626
1-[2-(2,4-dichlorophenyl)ethyl]-3-(oxolan-2-yl)urea
CID 110706680
1-(2-aminoethyl)-3-(oxolan-2-yl)urea
CID 117234856
1-(5-bromo-2-pyridinyl)-3-(oxolan-2-yl)urea
CID 108887933
1-[2-(4-bromophenyl)ethyl]-3-(cyclohexylidenemethyl)urea
CID 108912711
1-[2-(4-bromophenyl)ethyl]-3-prop-1-en-2-ylurea
CID 108910473
1-[2-(4-bromophenyl)ethyl]-3-ethenylurea
CID 108909361
1-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 99830802
ethyl N-[2-(oxolan-2-ylcarbamoylamino)ethyl]carbamate
CID 108887945
N-[2-(4-bromophenyl)ethyl]-1-cyanoformamide
CID 115172450

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-yl)urea?
The IUPAC name of 1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-yl)urea (CID 108887929) is 1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-yl)urea.
What is the SMILES notation for 1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-yl)urea?
The canonical SMILES for 1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-yl)urea is O=C(NCCc1ccc(Br)cc1)NC1CCCO1.
What is the InChIKey of 1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-yl)urea?
The InChIKey is NZULFYPOSVRYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c14-11-5-3-10(4-6-11)7-8-15-13(17)16-12-2-1-9-18-12/h3-6,12H,1-2,7-9H2,(H2,15,16,17).
What are the key properties of 1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-yl)urea?
1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-yl)urea has a molecular weight of 313.19 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-yl)urea is sourced from PubChem (CID 108887929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).