1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(2,4-difluorophenoxy)ethyl]urea

C17H22F2N2O2 — CID 112976126

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(2,4-difluorophenoxy)ethyl]urea
SMILESO=C(NCCOc1ccc(F)cc1F)NCCC1=CCCCC1
InChIInChI=1S/C17H22F2N2O2/c18-14-6-7-16(15(19)12-14)23-11-10-21-17(22)20-9-8-13-4-2-1-3-5-13/h4,6-7,12H,1-3,5,8-11H2,(H2,20,21,22)
InChIKeyFNISUBRCGVUEBT-UHFFFAOYSA-N
MW324.37 g/mol
LogP3.53
Rot. Bonds7

About 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(2,4-difluorophenoxy)ethyl]urea

1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(2,4-difluorophenoxy)ethyl]urea (PubChem CID 112976126) has the molecular formula C17H22F2N2O2 and a molecular weight of 324.37 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(2,4-difluorophenoxy)ethyl]urea.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(2,4-difluorophenoxy)ethyl]urea
PubChem CID112976126
Molecular FormulaC17H22F2N2O2
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(2,4-difluorophenoxy)ethyl]urea
SMILESO=C(NCCOc1ccc(F)cc1F)NCCC1=CCCCC1
InChIInChI=1S/C17H22F2N2O2/c18-14-6-7-16(15(19)12-14)23-11-10-21-17(22)20-9-8-13-4-2-1-3-5-13/h4,6-7,12H,1-3,5,8-11H2,(H2,20,21,22)
InChIKeyFNISUBRCGVUEBT-UHFFFAOYSA-N
XLogP3.53
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973607
1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(2-methylphenoxy)ethyl]urea
CID 60547483
1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(2,5-dimethylphenoxy)ethyl]urea
CID 112973432
1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 112972191
1-[2-(cyclohexen-1-yl)ethyl]-3-(2,5-difluorophenyl)urea
CID 23827995
1-(2-bromo-4-fluorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]urea
CID 47223223
1-[2-(2,4-difluorophenoxy)ethyl]-3-(3-hydroxybutyl)urea
CID 111337429
1-[2-(2,4-difluorophenoxy)ethyl]-3-(2-pyridin-3-ylethyl)urea
CID 56782083
2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-fluorobenzamide
CID 62072440
N-[2-(cyclohexen-1-yl)ethyl]-N'-(2,4-difluorophenyl)-2,2-dimethylpropanediamide
CID 108959420
N-[2-(2,4-difluorophenoxy)ethyl]propanamide
CID 113102310
1-[2-(2,4-difluorophenoxy)ethyl]-3-(3,5-dimethylphenyl)urea
CID 112976199

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(2,4-difluorophenoxy)ethyl]urea?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(2,4-difluorophenoxy)ethyl]urea (CID 112976126) is 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(2,4-difluorophenoxy)ethyl]urea.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(2,4-difluorophenoxy)ethyl]urea?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(2,4-difluorophenoxy)ethyl]urea is O=C(NCCOc1ccc(F)cc1F)NCCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(2,4-difluorophenoxy)ethyl]urea?
The InChIKey is FNISUBRCGVUEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O2/c18-14-6-7-16(15(19)12-14)23-11-10-21-17(22)20-9-8-13-4-2-1-3-5-13/h4,6-7,12H,1-3,5,8-11H2,(H2,20,21,22).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(2,4-difluorophenoxy)ethyl]urea?
1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(2,4-difluorophenoxy)ethyl]urea has a molecular weight of 324.37 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(2,4-difluorophenoxy)ethyl]urea is sourced from PubChem (CID 112976126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).