3-[3-(1-adamantylcarbamoylamino)phenoxy]benzoic acid

C24H26N2O4 — CID 25014864

IUPAC3-[3-(1-adamantylcarbamoylamino)phenoxy]benzoic acid
SMILESO=C(Nc1cccc(Oc2cccc(C(=O)O)c2)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H26N2O4/c27-22(28)18-3-1-5-20(10-18)30-21-6-2-4-19(11-21)25-23(29)26-24-12-15-7-16(13-24)9-17(8-15)14-24/h1-6,10-11,15-17H,7-9,12-14H2,(H,27,28)(H2,25,26,29)
InChIKeyLVTRJKRTYCPCCH-UHFFFAOYSA-N
MW406.48 g/mol
LogP5.27
Rot. Bonds5

About 3-[3-(1-adamantylcarbamoylamino)phenoxy]benzoic acid

3-[3-(1-adamantylcarbamoylamino)phenoxy]benzoic acid (PubChem CID 25014864) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 3-[3-(1-adamantylcarbamoylamino)phenoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-(1-adamantylcarbamoylamino)phenoxy]benzoic acid
PubChem CID25014864
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name3-[3-(1-adamantylcarbamoylamino)phenoxy]benzoic acid
SMILESO=C(Nc1cccc(Oc2cccc(C(=O)O)c2)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H26N2O4/c27-22(28)18-3-1-5-20(10-18)30-21-6-2-4-19(11-21)25-23(29)26-24-12-15-7-16(13-24)9-17(8-15)14-24/h1-6,10-11,15-17H,7-9,12-14H2,(H,27,28)(H2,25,26,29)
InChIKeyLVTRJKRTYCPCCH-UHFFFAOYSA-N
XLogP5.27
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-(3-phenoxyphenyl)urea
CID 143220096
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CID 70694281
1-(1-adamantyl)-3-(3-benzoylphenyl)urea
CID 59168639
3-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoic acid
CID 16757353
1-(1-adamantyl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]urea
CID 25014955
3-[3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid
CID 142708155
4-(1-adamantylcarbamoylamino)benzamide
CID 108896054
1-methyl-3-(3-phenoxyphenyl)urea
CID 47127200
1-(1-adamantyl)-3-(3,5-dihydroxyphenyl)urea
CID 108895563
1-(1-adamantyl)-3-(4-tert-butylphenyl)urea
CID 108884866
1-(4-tert-butyl-1-adamantyl)-3-phenylurea
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4-(1-adamantylcarbamoylamino)-N-cyclopropylbenzamide
CID 17180551

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-adamantylcarbamoylamino)phenoxy]benzoic acid?
The IUPAC name of 3-[3-(1-adamantylcarbamoylamino)phenoxy]benzoic acid (CID 25014864) is 3-[3-(1-adamantylcarbamoylamino)phenoxy]benzoic acid.
What is the SMILES notation for 3-[3-(1-adamantylcarbamoylamino)phenoxy]benzoic acid?
The canonical SMILES for 3-[3-(1-adamantylcarbamoylamino)phenoxy]benzoic acid is O=C(Nc1cccc(Oc2cccc(C(=O)O)c2)c1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[3-(1-adamantylcarbamoylamino)phenoxy]benzoic acid?
The InChIKey is LVTRJKRTYCPCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c27-22(28)18-3-1-5-20(10-18)30-21-6-2-4-19(11-21)25-23(29)26-24-12-15-7-16(13-24)9-17(8-15)14-24/h1-6,10-11,15-17H,7-9,12-14H2,(H,27,28)(H2,25,26,29).
What are the key properties of 3-[3-(1-adamantylcarbamoylamino)phenoxy]benzoic acid?
3-[3-(1-adamantylcarbamoylamino)phenoxy]benzoic acid has a molecular weight of 406.48 g/mol, XLogP of 5.27, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-adamantylcarbamoylamino)phenoxy]benzoic acid is sourced from PubChem (CID 25014864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).