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

C23H31BrN2O2 — CID 16756171

IUPAC1-(1-adamantyl)-3-[4-(4-bromophenoxy)cyclohexyl]urea
SMILESO=C(NC1CCC(Oc2ccc(Br)cc2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31BrN2O2/c24-18-1-5-20(6-2-18)28-21-7-3-19(4-8-21)25-22(27)26-23-12-15-9-16(13-23)11-17(10-15)14-23/h1-2,5-6,15-17,19,21H,3-4,7-14H2,(H2,25,26,27)
InChIKeyOIGOLHDKCKOTFQ-UHFFFAOYSA-N
MW447.42 g/mol
LogP5.41
Rot. Bonds4

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

1-(1-adamantyl)-3-[4-(4-bromophenoxy)cyclohexyl]urea (PubChem CID 16756171) has the molecular formula C23H31BrN2O2 and a molecular weight of 447.42 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[4-(4-bromophenoxy)cyclohexyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[4-(4-bromophenoxy)cyclohexyl]urea
PubChem CID16756171
Molecular FormulaC23H31BrN2O2
Molecular Weight447.42 g/mol
Exact Mass446.16
IUPAC Name1-(1-adamantyl)-3-[4-(4-bromophenoxy)cyclohexyl]urea
SMILESO=C(NC1CCC(Oc2ccc(Br)cc2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31BrN2O2/c24-18-1-5-20(6-2-18)28-21-7-3-19(4-8-21)25-22(27)26-23-12-15-9-16(13-23)11-17(10-15)14-23/h1-2,5-6,15-17,19,21H,3-4,7-14H2,(H2,25,26,27)
InChIKeyOIGOLHDKCKOTFQ-UHFFFAOYSA-N
XLogP5.41
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.42
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-1-Adamantan-1-yl-3-[4-(4-methoxyphenoxy)cyclohexyl]-urea
CID 11553060
1-(1-Adamantyl)-3-[4-(4-fluorophenoxy)cyclohexyl]urea
CID 11596176
1-(1-Adamantyl)-3-[4-(3,5-difluorophenoxy)cyclohexyl]urea
CID 11603817
1-Adamantan-1-yl-3-[4-(4-fluorophenoxy)butyl]urea
CID 16756389
cis-1-Adamantan-1-yl-3-[4-(4-bromobenzyloxy)cyclohexyl]-urea
CID 11525463
1-Adamantan-1-yl-3-[4-(4-fluorophenoxy)but-2-ynyl]urea
CID 16756391
1-(1-Adamantyl)-3-[4-(3-fluorophenoxy)cyclohexyl]urea
CID 70694284
1-(1-Adamantyl)-3-[3-(4-fluorophenoxy)-3-phenylpropyl]urea
CID 57344291
N-[1-(1-adamantyl)ethyl]-2-(4-bromophenoxy)acetamide
CID 3587350
N-(1-adamantylcarbamoyl)-2-(4-bromo-2-fluorophenoxy)acetamide
CID 24384022
1-(2-Adamantyl)-3-[4-(4-fluorophenoxy)butyl]urea
CID 112832105
N-(1-adamantyl)-N'-[2-(4-methoxyphenoxy)ethyl]urea
CID 5295889

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[4-(4-bromophenoxy)cyclohexyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[4-(4-bromophenoxy)cyclohexyl]urea (CID 16756171) is 1-(1-adamantyl)-3-[4-(4-bromophenoxy)cyclohexyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[4-(4-bromophenoxy)cyclohexyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[4-(4-bromophenoxy)cyclohexyl]urea is O=C(NC1CCC(Oc2ccc(Br)cc2)CC1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[4-(4-bromophenoxy)cyclohexyl]urea?
The InChIKey is OIGOLHDKCKOTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN2O2/c24-18-1-5-20(6-2-18)28-21-7-3-19(4-8-21)25-22(27)26-23-12-15-9-16(13-23)11-17(10-15)14-23/h1-2,5-6,15-17,19,21H,3-4,7-14H2,(H2,25,26,27).
What are the key properties of 1-(1-adamantyl)-3-[4-(4-bromophenoxy)cyclohexyl]urea?
1-(1-adamantyl)-3-[4-(4-bromophenoxy)cyclohexyl]urea has a molecular weight of 447.42 g/mol, XLogP of 5.41, 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-(4-bromophenoxy)cyclohexyl]urea is sourced from PubChem (CID 16756171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).