1-[4-[(2,6-difluorophenyl)methoxy]cyclohexyl]-3-(3-phenylpropyl)urea

C23H28F2N2O2 — CID 59168604

IUPAC1-[4-[(2,6-difluorophenyl)methoxy]cyclohexyl]-3-(3-phenylpropyl)urea
SMILESO=C(NCCCc1ccccc1)N[C@H]1CC[C@H](OCc2c(F)cccc2F)CC1
InChIInChI=1S/C23H28F2N2O2/c24-21-9-4-10-22(25)20(21)16-29-19-13-11-18(12-14-19)27-23(28)26-15-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-10,18-19H,5,8,11-16H2,(H2,26,27,28)/t18-,19-
InChIKeyYXIUOVJEXYHABJ-WGSAOQKQSA-N
MW402.49 g/mol
LogP4.72
Rot. Bonds8

About 1-[4-[(2,6-difluorophenyl)methoxy]cyclohexyl]-3-(3-phenylpropyl)urea

1-[4-[(2,6-difluorophenyl)methoxy]cyclohexyl]-3-(3-phenylpropyl)urea (PubChem CID 59168604) has the molecular formula C23H28F2N2O2 and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-[4-[(2,6-difluorophenyl)methoxy]cyclohexyl]-3-(3-phenylpropyl)urea.

Molecular Properties

Compound Name1-[4-[(2,6-difluorophenyl)methoxy]cyclohexyl]-3-(3-phenylpropyl)urea
PubChem CID59168604
Molecular FormulaC23H28F2N2O2
Molecular Weight402.49 g/mol
Exact Mass402.21
IUPAC Name1-[4-[(2,6-difluorophenyl)methoxy]cyclohexyl]-3-(3-phenylpropyl)urea
SMILESO=C(NCCCc1ccccc1)N[C@H]1CC[C@H](OCc2c(F)cccc2F)CC1
InChIInChI=1S/C23H28F2N2O2/c24-21-9-4-10-22(25)20(21)16-29-19-13-11-18(12-14-19)27-23(28)26-15-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-10,18-19H,5,8,11-16H2,(H2,26,27,28)/t18-,19-
InChIKeyYXIUOVJEXYHABJ-WGSAOQKQSA-N
XLogP4.72
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,6-difluorophenyl)methoxy]cyclohexyl]-3-(3-phenylpropyl)urea?
The IUPAC name of 1-[4-[(2,6-difluorophenyl)methoxy]cyclohexyl]-3-(3-phenylpropyl)urea (CID 59168604) is 1-[4-[(2,6-difluorophenyl)methoxy]cyclohexyl]-3-(3-phenylpropyl)urea.
What is the SMILES notation for 1-[4-[(2,6-difluorophenyl)methoxy]cyclohexyl]-3-(3-phenylpropyl)urea?
The canonical SMILES for 1-[4-[(2,6-difluorophenyl)methoxy]cyclohexyl]-3-(3-phenylpropyl)urea is O=C(NCCCc1ccccc1)N[C@H]1CC[C@H](OCc2c(F)cccc2F)CC1.
What is the InChIKey of 1-[4-[(2,6-difluorophenyl)methoxy]cyclohexyl]-3-(3-phenylpropyl)urea?
The InChIKey is YXIUOVJEXYHABJ-WGSAOQKQSA-N. The full InChI is InChI=1S/C23H28F2N2O2/c24-21-9-4-10-22(25)20(21)16-29-19-13-11-18(12-14-19)27-23(28)26-15-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-10,18-19H,5,8,11-16H2,(H2,26,27,28)/t18-,19-.
What are the key properties of 1-[4-[(2,6-difluorophenyl)methoxy]cyclohexyl]-3-(3-phenylpropyl)urea?
1-[4-[(2,6-difluorophenyl)methoxy]cyclohexyl]-3-(3-phenylpropyl)urea has a molecular weight of 402.49 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,6-difluorophenyl)methoxy]cyclohexyl]-3-(3-phenylpropyl)urea is sourced from PubChem (CID 59168604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).