1-(1-adamantyl)-3-[4-(3-fluorophenoxy)cyclohexyl]urea

C23H31FN2O2 — CID 70694284

IUPAC1-(1-adamantyl)-3-[4-(3-fluorophenoxy)cyclohexyl]urea
SMILESO=C(NC1CCC(Oc2cccc(F)c2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31FN2O2/c24-18-2-1-3-21(11-18)28-20-6-4-19(5-7-20)25-22(27)26-23-12-15-8-16(13-23)10-17(9-15)14-23/h1-3,11,15-17,19-20H,4-10,12-14H2,(H2,25,26,27)
InChIKeyNNJPBUCGHNFUTC-UHFFFAOYSA-N
MW386.51 g/mol
LogP4.78
Rot. Bonds4

About 1-(1-adamantyl)-3-[4-(3-fluorophenoxy)cyclohexyl]urea

1-(1-adamantyl)-3-[4-(3-fluorophenoxy)cyclohexyl]urea (PubChem CID 70694284) has the molecular formula C23H31FN2O2 and a molecular weight of 386.51 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[4-(3-fluorophenoxy)cyclohexyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[4-(3-fluorophenoxy)cyclohexyl]urea
PubChem CID70694284
Molecular FormulaC23H31FN2O2
Molecular Weight386.51 g/mol
Exact Mass386.24
IUPAC Name1-(1-adamantyl)-3-[4-(3-fluorophenoxy)cyclohexyl]urea
SMILESO=C(NC1CCC(Oc2cccc(F)c2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31FN2O2/c24-18-2-1-3-21(11-18)28-20-6-4-19(5-7-20)25-22(27)26-23-12-15-8-16(13-23)10-17(9-15)14-23/h1-3,11,15-17,19-20H,4-10,12-14H2,(H2,25,26,27)
InChIKeyNNJPBUCGHNFUTC-UHFFFAOYSA-N
XLogP4.78
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[4-(3-fluorophenoxy)cyclohexyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[4-(3-fluorophenoxy)cyclohexyl]urea (CID 70694284) is 1-(1-adamantyl)-3-[4-(3-fluorophenoxy)cyclohexyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[4-(3-fluorophenoxy)cyclohexyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[4-(3-fluorophenoxy)cyclohexyl]urea is O=C(NC1CCC(Oc2cccc(F)c2)CC1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[4-(3-fluorophenoxy)cyclohexyl]urea?
The InChIKey is NNJPBUCGHNFUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O2/c24-18-2-1-3-21(11-18)28-20-6-4-19(5-7-20)25-22(27)26-23-12-15-8-16(13-23)10-17(9-15)14-23/h1-3,11,15-17,19-20H,4-10,12-14H2,(H2,25,26,27).
What are the key properties of 1-(1-adamantyl)-3-[4-(3-fluorophenoxy)cyclohexyl]urea?
1-(1-adamantyl)-3-[4-(3-fluorophenoxy)cyclohexyl]urea has a molecular weight of 386.51 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[4-(3-fluorophenoxy)cyclohexyl]urea is sourced from PubChem (CID 70694284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).