(2,5-dimethylphenyl)methyl 3-acetamidoadamantane-1-carboxylate

C22H29NO3 — CID 55328213

IUPAC(2,5-dimethylphenyl)methyl 3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12CC3CC(C1)CC(C(=O)OCc1cc(C)ccc1C)(C3)C2
InChIInChI=1S/C22H29NO3/c1-14-4-5-15(2)19(6-14)12-26-20(25)21-8-17-7-18(9-21)11-22(10-17,13-21)23-16(3)24/h4-6,17-18H,7-13H2,1-3H3,(H,23,24)
InChIKeyQPYSCTNAIVKIJX-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.82
Rot. Bonds4

About (2,5-dimethylphenyl)methyl 3-acetamidoadamantane-1-carboxylate

(2,5-dimethylphenyl)methyl 3-acetamidoadamantane-1-carboxylate (PubChem CID 55328213) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methyl 3-acetamidoadamantane-1-carboxylate.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methyl 3-acetamidoadamantane-1-carboxylate
PubChem CID55328213
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name(2,5-dimethylphenyl)methyl 3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12CC3CC(C1)CC(C(=O)OCc1cc(C)ccc1C)(C3)C2
InChIInChI=1S/C22H29NO3/c1-14-4-5-15(2)19(6-14)12-26-20(25)21-8-17-7-18(9-21)11-22(10-17,13-21)23-16(3)24/h4-6,17-18H,7-13H2,1-3H3,(H,23,24)
InChIKeyQPYSCTNAIVKIJX-UHFFFAOYSA-N
XLogP3.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(7-methyl-2-oxochromen-4-yl)methyl 3-acetamidoadamantane-1-carboxylate
CID 42903813
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 9105686
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate
CID 55328166
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-acetamidoadamantane-1-carboxylate
CID 55328220
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-acetamidoadamantane-1-carboxylate
CID 55731858
1,3-benzothiazol-2-ylmethyl 3-acetamidoadamantane-1-carboxylate
CID 18164527
(2,5-dimethylphenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846841
2-(4-chlorophenoxy)ethyl (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 29246551
[2-[di(propan-2-yl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 29345331
N-(1-adamantyl)-2-(2,5-dimethylphenyl)acetamide
CID 92682215
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate
CID 16544343
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
CID 98365562

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)methyl 3-acetamidoadamantane-1-carboxylate?
The IUPAC name of (2,5-dimethylphenyl)methyl 3-acetamidoadamantane-1-carboxylate (CID 55328213) is (2,5-dimethylphenyl)methyl 3-acetamidoadamantane-1-carboxylate.
What is the SMILES notation for (2,5-dimethylphenyl)methyl 3-acetamidoadamantane-1-carboxylate?
The canonical SMILES for (2,5-dimethylphenyl)methyl 3-acetamidoadamantane-1-carboxylate is CC(=O)NC12CC3CC(C1)CC(C(=O)OCc1cc(C)ccc1C)(C3)C2.
What is the InChIKey of (2,5-dimethylphenyl)methyl 3-acetamidoadamantane-1-carboxylate?
The InChIKey is QPYSCTNAIVKIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-14-4-5-15(2)19(6-14)12-26-20(25)21-8-17-7-18(9-21)11-22(10-17,13-21)23-16(3)24/h4-6,17-18H,7-13H2,1-3H3,(H,23,24).
What are the key properties of (2,5-dimethylphenyl)methyl 3-acetamidoadamantane-1-carboxylate?
(2,5-dimethylphenyl)methyl 3-acetamidoadamantane-1-carboxylate has a molecular weight of 355.48 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)methyl 3-acetamidoadamantane-1-carboxylate is sourced from PubChem (CID 55328213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).