N-(1-adamantylmethyl)-N-[2-[3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]acetamide

C28H40N2O2 — CID 67183156

IUPACN-(1-adamantylmethyl)-N-[2-[3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]acetamide
SMILESCC(=O)N(CCN1C2CCC1CC(c1cccc(O)c1)C2)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H40N2O2/c1-19(31)29(18-28-15-20-9-21(16-28)11-22(10-20)17-28)7-8-30-25-5-6-26(30)13-24(12-25)23-3-2-4-27(32)14-23/h2-4,14,20-22,24-26,32H,5-13,15-18H2,1H3
InChIKeyXZSTXQNFHXBXDN-UHFFFAOYSA-N
MW436.64 g/mol
LogP5.17
Rot. Bonds6

About N-(1-adamantylmethyl)-N-[2-[3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]acetamide

N-(1-adamantylmethyl)-N-[2-[3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]acetamide (PubChem CID 67183156) has the molecular formula C28H40N2O2 and a molecular weight of 436.64 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-N-[2-[3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-N-[2-[3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]acetamide
PubChem CID67183156
Molecular FormulaC28H40N2O2
Molecular Weight436.64 g/mol
Exact Mass436.31
IUPAC NameN-(1-adamantylmethyl)-N-[2-[3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]acetamide
SMILESCC(=O)N(CCN1C2CCC1CC(c1cccc(O)c1)C2)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H40N2O2/c1-19(31)29(18-28-15-20-9-21(16-28)11-22(10-20)17-28)7-8-30-25-5-6-26(30)13-24(12-25)23-3-2-4-27(32)14-23/h2-4,14,20-22,24-26,32H,5-13,15-18H2,1H3
InChIKeyXZSTXQNFHXBXDN-UHFFFAOYSA-N
XLogP5.17
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-N-[2-[3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]acetamide?
The IUPAC name of N-(1-adamantylmethyl)-N-[2-[3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]acetamide (CID 67183156) is N-(1-adamantylmethyl)-N-[2-[3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]acetamide.
What is the SMILES notation for N-(1-adamantylmethyl)-N-[2-[3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]acetamide?
The canonical SMILES for N-(1-adamantylmethyl)-N-[2-[3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]acetamide is CC(=O)N(CCN1C2CCC1CC(c1cccc(O)c1)C2)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-N-[2-[3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]acetamide?
The InChIKey is XZSTXQNFHXBXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O2/c1-19(31)29(18-28-15-20-9-21(16-28)11-22(10-20)17-28)7-8-30-25-5-6-26(30)13-24(12-25)23-3-2-4-27(32)14-23/h2-4,14,20-22,24-26,32H,5-13,15-18H2,1H3.
What are the key properties of N-(1-adamantylmethyl)-N-[2-[3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]acetamide?
N-(1-adamantylmethyl)-N-[2-[3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]acetamide has a molecular weight of 436.64 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-N-[2-[3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]acetamide is sourced from PubChem (CID 67183156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).