[4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]methanediol

C18H22N2O3 — CID 122499410

IUPAC[4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]methanediol
SMILESOC(O)C12CC3CC(C1)C(Nc1nc4ccccc4o1)C(C3)C2
InChIInChI=1S/C18H22N2O3/c21-16(22)18-7-10-5-11(8-18)15(12(6-10)9-18)20-17-19-13-3-1-2-4-14(13)23-17/h1-4,10-12,15-16,21-22H,5-9H2,(H,19,20)
InChIKeyVVBUIKOYCKQGPY-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.75
Rot. Bonds3

About [4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]methanediol

[4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]methanediol (PubChem CID 122499410) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]methanediol.

Molecular Properties

Compound Name[4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]methanediol
PubChem CID122499410
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name[4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]methanediol
SMILESOC(O)C12CC3CC(C1)C(Nc1nc4ccccc4o1)C(C3)C2
InChIInChI=1S/C18H22N2O3/c21-16(22)18-7-10-5-11(8-18)15(12(6-10)9-18)20-17-19-13-3-1-2-4-14(13)23-17/h1-4,10-12,15-16,21-22H,5-9H2,(H,19,20)
InChIKeyVVBUIKOYCKQGPY-UHFFFAOYSA-N
XLogP2.75
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol
CID 134195261
1-(2-adamantyl)-2-(1,3-benzoxazol-2-yl)hydrazine
CID 137482565
1-[4-[2-(1,3-benzoxazol-2-ylamino)ethyl]-1-adamantyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 134203184
N-(3-methoxycyclobutyl)-1,3-benzoxazol-2-amine
CID 104576711
N-(2,2-dimethyloxan-4-yl)-1,3-benzoxazol-2-amine
CID 115563724
N-[(1R)-1-(1-adamantyl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 7464685
4-(1,3-benzoxazol-2-ylamino)cyclohexan-1-one
CID 138676621
N-benzhydryl-1,3-benzoxazol-2-amine
CID 24632077
N-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1,3-benzoxazol-2-amine
CID 125137648
N-(2-methyloxolan-3-yl)-1,3-benzoxazol-2-amine
CID 82728937
N-pyrrolidin-3-yl-1,3-benzoxazol-2-amine
CID 62381342
cis-(1S,2R)-2-N-(1,3-benzoxazol-2-yl)cyclohexane-1,2-diamine
CID 93454080

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]methanediol?
The IUPAC name of [4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]methanediol (CID 122499410) is [4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]methanediol.
What is the SMILES notation for [4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]methanediol?
The canonical SMILES for [4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]methanediol is OC(O)C12CC3CC(C1)C(Nc1nc4ccccc4o1)C(C3)C2.
What is the InChIKey of [4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]methanediol?
The InChIKey is VVBUIKOYCKQGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c21-16(22)18-7-10-5-11(8-18)15(12(6-10)9-18)20-17-19-13-3-1-2-4-14(13)23-17/h1-4,10-12,15-16,21-22H,5-9H2,(H,19,20).
What are the key properties of [4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]methanediol?
[4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]methanediol has a molecular weight of 314.38 g/mol, XLogP of 2.75, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]methanediol is sourced from PubChem (CID 122499410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).