[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

C23H31NO4 — CID 42891226

IUPAC[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESCc1ccc(CN(C)C(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c(C)c1
InChIInChI=1S/C23H31NO4/c1-15-4-5-19(16(2)6-15)12-24(3)20(25)13-28-21(26)22-8-17-7-18(9-22)11-23(27,10-17)14-22/h4-6,17-18,27H,7-14H2,1-3H3
InChIKeyHGPRYHVFKGRADO-UHFFFAOYSA-N
MW385.50 g/mol
LogP3.14
Rot. Bonds5

About [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 42891226) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
PubChem CID42891226
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESCc1ccc(CN(C)C(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c(C)c1
InChIInChI=1S/C23H31NO4/c1-15-4-5-19(16(2)6-15)12-24(3)20(25)13-28-21(26)22-8-17-7-18(9-22)11-23(27,10-17)14-22/h4-6,17-18,27H,7-14H2,1-3H3
InChIKeyHGPRYHVFKGRADO-UHFFFAOYSA-N
XLogP3.14
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-Oxo-2-(1-phenylethylamino)ethyl] 3-hydroxyadamantane-1-carboxylate
CID 4844996
[2-[(2,4-Dimethylphenyl)methyl-methylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 16272750
[2-[Methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 42891227
[2-[Methyl(1-phenylethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 42918380
[2-[2-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 3258363
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7458774
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7923225
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8114163
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8114164
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8114253
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8114254
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8947357

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (CID 42891226) is [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is Cc1ccc(CN(C)C(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c(C)c1.
What is the InChIKey of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is HGPRYHVFKGRADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4/c1-15-4-5-19(16(2)6-15)12-24(3)20(25)13-28-21(26)22-8-17-7-18(9-22)11-23(27,10-17)14-22/h4-6,17-18,27H,7-14H2,1-3H3.
What are the key properties of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 385.50 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 42891226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).