(3S,5R)-3-(ethoxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide

C26H38N2O2 — CID 142519906

IUPAC(3S,5R)-3-(ethoxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide
SMILESCCOC[C@]12CC3CC(C(=O)N(C)C4CCNCC4)(C1)C[C@@](c1ccccc1)(C3)C2
InChIInChI=1S/C26H38N2O2/c1-3-30-19-24-13-20-14-25(16-24,21-7-5-4-6-8-21)18-26(15-20,17-24)23(29)28(2)22-9-11-27-12-10-22/h4-8,20,22,27H,3,9-19H2,1-2H3/t20?,24-,25+,26?/m0/s1
InChIKeyKKKZTAFRTNSTDO-WGUWSQJSSA-N
MW410.60 g/mol
LogP4.14
Rot. Bonds6

About (3S,5R)-3-(ethoxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide

(3S,5R)-3-(ethoxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide (PubChem CID 142519906) has the molecular formula C26H38N2O2 and a molecular weight of 410.60 g/mol. Its IUPAC name is (3S,5R)-3-(ethoxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide.

Molecular Properties

Compound Name(3S,5R)-3-(ethoxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide
PubChem CID142519906
Molecular FormulaC26H38N2O2
Molecular Weight410.60 g/mol
Exact Mass410.29
IUPAC Name(3S,5R)-3-(ethoxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide
SMILESCCOC[C@]12CC3CC(C(=O)N(C)C4CCNCC4)(C1)C[C@@](c1ccccc1)(C3)C2
InChIInChI=1S/C26H38N2O2/c1-3-30-19-24-13-20-14-25(16-24,21-7-5-4-6-8-21)18-26(15-20,17-24)23(29)28(2)22-9-11-27-12-10-22/h4-8,20,22,27H,3,9-19H2,1-2H3/t20?,24-,25+,26?/m0/s1
InChIKeyKKKZTAFRTNSTDO-WGUWSQJSSA-N
XLogP4.14
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone
CID 157309682
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]ethanone;2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]ethanone;2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3S,5S)-3-(fluoromethyl)-5-phenyl-1-adamantyl]ethanone;2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]ethanone;1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;1-[(3S,5S)-3-(fluoromethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]-2-piperidin-4-ylethanone
CID 158704968
(5S,7S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-[(1R,3S)-3-(ethoxymethyl)-5-[(3-methylpiperidin-4-yl)carbamoyl]-1-adamantyl]phenyl]-5-phenyl-7-propyladamantane-1-carboxamide
CID 175634227
(3S,5S)-3-(fluoromethyl)-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide
CID 137435864
methyl 3-(hydroxymethyl)-5-phenyladamantane-1-carboxylate
CID 137424690
2-(3,3-dimethylpiperidin-4-yl)-1-[(3S,5R)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone
CID 157474360
[(1R,3R,5R,7S)-3-methyl-5-phenyl-1-adamantyl]methyl (E)-3-phenylprop-2-enoate
CID 98182607
(3S,5S)-3-(fluoromethyl)-N-(3-methylpiperidin-4-yl)-5-phenyladamantane-1-carboxamide
CID 137435953
(3R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-phenyl-5-propyladamantane-1-carboxamide
CID 137436065
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3S,5S)-3-ethyl-5-phenyl-1-adamantyl]ethanone
CID 157269484
(7S)-N-(3,3-dimethylpiperidin-4-yl)-7-(ethoxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
CID 142519870
(4-amino-3,3-dimethylpiperidin-1-yl)-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]methanone;(4-amino-3-methylpiperidin-1-yl)-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]methanone;1-[(3S,5R)-3-(2-chloroethyl)-5-phenyl-1-adamantyl]-2-(3,3-difluoropiperidin-4-yl)ethanone;2-(3,3-difluoropiperidin-4-yl)-1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]ethanone;2-(3,3-difluoropiperidin-4-yl)-1-[(3S,5S)-3-(fluoromethyl)-5-phenyl-1-adamantyl]ethanone;2-(3,3-difluoropiperidin-4-yl)-1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]ethanone
CID 161495277

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-(ethoxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide?
The IUPAC name of (3S,5R)-3-(ethoxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide (CID 142519906) is (3S,5R)-3-(ethoxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide.
What is the SMILES notation for (3S,5R)-3-(ethoxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide?
The canonical SMILES for (3S,5R)-3-(ethoxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide is CCOC[C@]12CC3CC(C(=O)N(C)C4CCNCC4)(C1)C[C@@](c1ccccc1)(C3)C2.
What is the InChIKey of (3S,5R)-3-(ethoxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide?
The InChIKey is KKKZTAFRTNSTDO-WGUWSQJSSA-N. The full InChI is InChI=1S/C26H38N2O2/c1-3-30-19-24-13-20-14-25(16-24,21-7-5-4-6-8-21)18-26(15-20,17-24)23(29)28(2)22-9-11-27-12-10-22/h4-8,20,22,27H,3,9-19H2,1-2H3/t20?,24-,25+,26?/m0/s1.
What are the key properties of (3S,5R)-3-(ethoxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide?
(3S,5R)-3-(ethoxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide has a molecular weight of 410.60 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-(ethoxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide is sourced from PubChem (CID 142519906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).