(1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]adamantane-1-carboxamide

C21H29NO4 — CID 98353753

IUPAC(1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]adamantane-1-carboxamide
SMILESCC[C@@]12C[C@H]3C[C@@](O)(C1)C[C@@](C(=O)NCc1ccc(O)c(OC)c1)(C3)C2
InChIInChI=1S/C21H29NO4/c1-3-19-7-15-8-20(11-19,13-21(25,9-15)12-19)18(24)22-10-14-4-5-16(23)17(6-14)26-2/h4-6,15,23,25H,3,7-13H2,1-2H3,(H,22,24)/t15-,19+,20-,21-/m1/s1
InChIKeyXJSNFVNPLYDXQF-CGRMTHRGSA-N
MW359.47 g/mol
LogP3.13
Rot. Bonds5

About (1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]adamantane-1-carboxamide

(1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]adamantane-1-carboxamide (PubChem CID 98353753) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is (1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]adamantane-1-carboxamide
PubChem CID98353753
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name(1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]adamantane-1-carboxamide
SMILESCC[C@@]12C[C@H]3C[C@@](O)(C1)C[C@@](C(=O)NCc1ccc(O)c(OC)c1)(C3)C2
InChIInChI=1S/C21H29NO4/c1-3-19-7-15-8-20(11-19,13-21(25,9-15)12-19)18(24)22-10-14-4-5-16(23)17(6-14)26-2/h4-6,15,23,25H,3,7-13H2,1-2H3,(H,22,24)/t15-,19+,20-,21-/m1/s1
InChIKeyXJSNFVNPLYDXQF-CGRMTHRGSA-N
XLogP3.13
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]adamantane-1-carboxamide with MolForge

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Related Compounds

N-(2-aminoethyl)-3-ethyl-5-hydroxyadamantane-1-carboxamide
CID 131943426
(1R,3S,5R,7R)-3-ethyl-N-(2-ethylsulfonylethyl)-5-hydroxyadamantane-1-carboxamide
CID 98244253
(1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[3-(N-methylanilino)propyl]adamantane-1-carboxamide
CID 98305706
3-ethyl-5-hydroxy-N-(3-pyridin-2-ylpropyl)adamantane-1-carboxamide
CID 131944828
(5S,7S)-N-[(3,4-dimethoxyphenyl)methyl]-3-phenyladamantane-1-carboxamide
CID 98367386
4-[[(1-hydroxycyclobutyl)methylamino]methyl]-2-methoxyphenol
CID 115978586
3-bromo-N-[(3-methoxy-4-propoxyphenyl)methyl]adamantane-1-carboxamide
CID 55632666
(1S,3S,5R,7R)-3-ethyl-5-hydroxy-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]adamantane-1-carboxamide
CID 131841703
N-[(3,4-dihydroxyphenyl)methyl]-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 10063540
N-[(4-hydroxy-3-methoxyphenyl)methyl]azocane-1-carboxamide
CID 121497136
N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide
CID 2998
1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylcyclopropyl)urea
CID 10086865

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]adamantane-1-carboxamide?
The IUPAC name of (1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]adamantane-1-carboxamide (CID 98353753) is (1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]adamantane-1-carboxamide.
What is the SMILES notation for (1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]adamantane-1-carboxamide?
The canonical SMILES for (1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]adamantane-1-carboxamide is CC[C@@]12C[C@H]3C[C@@](O)(C1)C[C@@](C(=O)NCc1ccc(O)c(OC)c1)(C3)C2.
What is the InChIKey of (1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]adamantane-1-carboxamide?
The InChIKey is XJSNFVNPLYDXQF-CGRMTHRGSA-N. The full InChI is InChI=1S/C21H29NO4/c1-3-19-7-15-8-20(11-19,13-21(25,9-15)12-19)18(24)22-10-14-4-5-16(23)17(6-14)26-2/h4-6,15,23,25H,3,7-13H2,1-2H3,(H,22,24)/t15-,19+,20-,21-/m1/s1.
What are the key properties of (1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]adamantane-1-carboxamide?
(1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]adamantane-1-carboxamide has a molecular weight of 359.47 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]adamantane-1-carboxamide is sourced from PubChem (CID 98353753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).