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

C14H19BrN2O2 — CID 108902262

IUPAC1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-ylmethyl)urea
SMILESO=C(NCCc1ccc(Br)cc1)NCC1CCCO1
InChIInChI=1S/C14H19BrN2O2/c15-12-5-3-11(4-6-12)7-8-16-14(18)17-10-13-2-1-9-19-13/h3-6,13H,1-2,7-10H2,(H2,16,17,18)
InChIKeyCKRXAXXXWXOKFK-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.47
Rot. Bonds5

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

1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-ylmethyl)urea (PubChem CID 108902262) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-ylmethyl)urea
PubChem CID108902262
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-ylmethyl)urea
SMILESO=C(NCCc1ccc(Br)cc1)NCC1CCCO1
InChIInChI=1S/C14H19BrN2O2/c15-12-5-3-11(4-6-12)7-8-16-14(18)17-10-13-2-1-9-19-13/h3-6,13H,1-2,7-10H2,(H2,16,17,18)
InChIKeyCKRXAXXXWXOKFK-UHFFFAOYSA-N
XLogP2.47
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 94177635
1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-yl)urea
CID 108887929
2-(4-bromophenyl)-2-oxo-N-(oxolan-2-ylmethyl)acetamide
CID 82124945
1-[[(2R)-oxolan-2-yl]methyl]-3-[[4-(sulfamoylmethyl)phenyl]methyl]urea
CID 95135685
2-(4-fluorophenyl)-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoylamino]ethyl]acetamide
CID 95158538
N'-[[(2S)-oxolan-2-yl]methyl]-N-(2-phenylethyl)butanediamide
CID 7303399
1-[2-(4-bromophenyl)ethyl]-3-cyclopentylurea
CID 110775638
4-[(4-bromophenoxy)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1226327
1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-ylmethyl)urea
CID 47194342
5-chloro-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]furan-2-carboxamide
CID 46537419
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 95158953
1-(4-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]methanesulfonamide
CID 27210861

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-ylmethyl)urea (CID 108902262) is 1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-ylmethyl)urea is O=C(NCCc1ccc(Br)cc1)NCC1CCCO1.
What is the InChIKey of 1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-ylmethyl)urea?
The InChIKey is CKRXAXXXWXOKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c15-12-5-3-11(4-6-12)7-8-16-14(18)17-10-13-2-1-9-19-13/h3-6,13H,1-2,7-10H2,(H2,16,17,18).
What are the key properties of 1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-ylmethyl)urea?
1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-ylmethyl)urea has a molecular weight of 327.22 g/mol, XLogP of 2.47, 5 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-ylmethyl)urea is sourced from PubChem (CID 108902262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).