1-(1-adamantyl)-3-[3-(2-bromophenoxy)-3-phenylpropyl]urea

C26H31BrN2O2 — CID 142708197

IUPAC1-(1-adamantyl)-3-[3-(2-bromophenoxy)-3-phenylpropyl]urea
SMILESO=C(NCCC(Oc1ccccc1Br)c1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H31BrN2O2/c27-22-8-4-5-9-24(22)31-23(21-6-2-1-3-7-21)10-11-28-25(30)29-26-15-18-12-19(16-26)14-20(13-18)17-26/h1-9,18-20,23H,10-17H2,(H2,28,29,30)
InChIKeyOTXJQKNBFWXCMK-UHFFFAOYSA-N
MW483.45 g/mol
LogP6.23
Rot. Bonds7

About 1-(1-adamantyl)-3-[3-(2-bromophenoxy)-3-phenylpropyl]urea

1-(1-adamantyl)-3-[3-(2-bromophenoxy)-3-phenylpropyl]urea (PubChem CID 142708197) has the molecular formula C26H31BrN2O2 and a molecular weight of 483.45 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[3-(2-bromophenoxy)-3-phenylpropyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[3-(2-bromophenoxy)-3-phenylpropyl]urea
PubChem CID142708197
Molecular FormulaC26H31BrN2O2
Molecular Weight483.45 g/mol
Exact Mass482.16
IUPAC Name1-(1-adamantyl)-3-[3-(2-bromophenoxy)-3-phenylpropyl]urea
SMILESO=C(NCCC(Oc1ccccc1Br)c1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H31BrN2O2/c27-22-8-4-5-9-24(22)31-23(21-6-2-1-3-7-21)10-11-28-25(30)29-26-15-18-12-19(16-26)14-20(13-18)17-26/h1-9,18-20,23H,10-17H2,(H2,28,29,30)
InChIKeyOTXJQKNBFWXCMK-UHFFFAOYSA-N
XLogP6.23
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.45
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1R)-3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid
CID 142708185
3-[3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid
CID 142708155
4-[3-(1-adamantylcarbamoylamino)-1-(4-ethoxycarbonylphenyl)propoxy]benzoic acid
CID 57343987
3-(2-bromophenoxy)-N-ethyl-3-phenylpropan-1-amine;formic acid
CID 67845393
1-(1-adamantyl)-3-(3-hydroxypentyl)urea
CID 115704022
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7821444
3-(1-adamantylcarbamoylamino)-N-(2-phenylpyrimidin-5-yl)propanamide
CID 134009311
(2R)-N-(1-adamantylcarbamoyl)-2-[[(1S)-1-phenylethyl]amino]propanamide
CID 9345960
(2S)-N-(1-adamantylcarbamoyl)-2-[[(1R)-1-phenylethyl]amino]propanamide
CID 9345957
N-(1-adamantyl)-2-(benzhydrylamino)acetamide
CID 7971178
1-(1-adamantyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]urea
CID 26534403
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 8753901

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[3-(2-bromophenoxy)-3-phenylpropyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[3-(2-bromophenoxy)-3-phenylpropyl]urea (CID 142708197) is 1-(1-adamantyl)-3-[3-(2-bromophenoxy)-3-phenylpropyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[3-(2-bromophenoxy)-3-phenylpropyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[3-(2-bromophenoxy)-3-phenylpropyl]urea is O=C(NCCC(Oc1ccccc1Br)c1ccccc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[3-(2-bromophenoxy)-3-phenylpropyl]urea?
The InChIKey is OTXJQKNBFWXCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN2O2/c27-22-8-4-5-9-24(22)31-23(21-6-2-1-3-7-21)10-11-28-25(30)29-26-15-18-12-19(16-26)14-20(13-18)17-26/h1-9,18-20,23H,10-17H2,(H2,28,29,30).
What are the key properties of 1-(1-adamantyl)-3-[3-(2-bromophenoxy)-3-phenylpropyl]urea?
1-(1-adamantyl)-3-[3-(2-bromophenoxy)-3-phenylpropyl]urea has a molecular weight of 483.45 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[3-(2-bromophenoxy)-3-phenylpropyl]urea is sourced from PubChem (CID 142708197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).