(1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[3-(N-methylanilino)propyl]adamantane-1-carboxamide

C23H34N2O2 — CID 98305706

IUPAC(1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[3-(N-methylanilino)propyl]adamantane-1-carboxamide
SMILESCC[C@@]12C[C@H]3C[C@@](O)(C1)C[C@@](C(=O)NCCCN(C)c1ccccc1)(C3)C2
InChIInChI=1S/C23H34N2O2/c1-3-21-12-18-13-22(15-21,17-23(27,14-18)16-21)20(26)24-10-7-11-25(2)19-8-5-4-6-9-19/h4-6,8-9,18,27H,3,7,10-17H2,1-2H3,(H,24,26)/t18-,21+,22-,23-/m1/s1
InChIKeyAPIZZLGMESRMNP-YJSIEXFISA-N
MW370.54 g/mol
LogP3.74
Rot. Bonds7

About (1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[3-(N-methylanilino)propyl]adamantane-1-carboxamide

(1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[3-(N-methylanilino)propyl]adamantane-1-carboxamide (PubChem CID 98305706) has the molecular formula C23H34N2O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is (1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[3-(N-methylanilino)propyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[3-(N-methylanilino)propyl]adamantane-1-carboxamide
PubChem CID98305706
Molecular FormulaC23H34N2O2
Molecular Weight370.54 g/mol
Exact Mass370.26
IUPAC Name(1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[3-(N-methylanilino)propyl]adamantane-1-carboxamide
SMILESCC[C@@]12C[C@H]3C[C@@](O)(C1)C[C@@](C(=O)NCCCN(C)c1ccccc1)(C3)C2
InChIInChI=1S/C23H34N2O2/c1-3-21-12-18-13-22(15-21,17-23(27,14-18)16-21)20(26)24-10-7-11-25(2)19-8-5-4-6-9-19/h4-6,8-9,18,27H,3,7,10-17H2,1-2H3,(H,24,26)/t18-,21+,22-,23-/m1/s1
InChIKeyAPIZZLGMESRMNP-YJSIEXFISA-N
XLogP3.74
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-3-ethyl-5-hydroxyadamantane-1-carboxamide
CID 131943426
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-5-hydroxyadamantane-1-carboxamide
CID 131918349
(1R,3S,5R,7R)-3-ethyl-N-(2-ethylsulfonylethyl)-5-hydroxyadamantane-1-carboxamide
CID 98244253
N-[2-[3-(N-methylanilino)propylamino]-2-oxoethyl]adamantane-1-carboxamide
CID 18110928
(1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]adamantane-1-carboxamide
CID 98353753
(1S,3S,5R,7R)-3-ethyl-5-hydroxy-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]adamantane-1-carboxamide
CID 131841703
[2-[3-(N-methylanilino)propylamino]-2-oxoethyl] adamantane-1-carboxylate
CID 9017860
1-amino-N-[3-(N-methylanilino)propyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119831631
N-cyclopropyl-N-methyl-2-[3-(N-methylanilino)propylamino]acetamide
CID 61488484
2-[methyl-[3-(N-methylanilino)propylcarbamoyl]amino]acetic acid
CID 43135762
N-[3-(N-methylanilino)propyl]benzamide
CID 18110891
1-[(Z)-N'-hydroxycarbamimidoyl]-N-[3-(N-methylanilino)propyl]cyclopropane-1-carboxamide
CID 80593151

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[3-(N-methylanilino)propyl]adamantane-1-carboxamide?
The IUPAC name of (1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[3-(N-methylanilino)propyl]adamantane-1-carboxamide (CID 98305706) is (1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[3-(N-methylanilino)propyl]adamantane-1-carboxamide.
What is the SMILES notation for (1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[3-(N-methylanilino)propyl]adamantane-1-carboxamide?
The canonical SMILES for (1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[3-(N-methylanilino)propyl]adamantane-1-carboxamide is CC[C@@]12C[C@H]3C[C@@](O)(C1)C[C@@](C(=O)NCCCN(C)c1ccccc1)(C3)C2.
What is the InChIKey of (1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[3-(N-methylanilino)propyl]adamantane-1-carboxamide?
The InChIKey is APIZZLGMESRMNP-YJSIEXFISA-N. The full InChI is InChI=1S/C23H34N2O2/c1-3-21-12-18-13-22(15-21,17-23(27,14-18)16-21)20(26)24-10-7-11-25(2)19-8-5-4-6-9-19/h4-6,8-9,18,27H,3,7,10-17H2,1-2H3,(H,24,26)/t18-,21+,22-,23-/m1/s1.
What are the key properties of (1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[3-(N-methylanilino)propyl]adamantane-1-carboxamide?
(1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[3-(N-methylanilino)propyl]adamantane-1-carboxamide has a molecular weight of 370.54 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[3-(N-methylanilino)propyl]adamantane-1-carboxamide is sourced from PubChem (CID 98305706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).