[2-(5-chloro-2-methylanilino)-2-oxoethyl] adamantane-1-carboxylate

C20H24ClNO3 — CID 5107042

IUPAC[2-(5-chloro-2-methylanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24ClNO3/c1-12-2-3-16(21)7-17(12)22-18(23)11-25-19(24)20-8-13-4-14(9-20)6-15(5-13)10-20/h2-3,7,13-15H,4-6,8-11H2,1H3,(H,22,23)
InChIKeyAPHWRVSVSHOGEV-UHFFFAOYSA-N
MW361.87 g/mol
LogP4.35
Rot. Bonds4

About [2-(5-chloro-2-methylanilino)-2-oxoethyl] adamantane-1-carboxylate

[2-(5-chloro-2-methylanilino)-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 5107042) has the molecular formula C20H24ClNO3 and a molecular weight of 361.87 g/mol. Its IUPAC name is [2-(5-chloro-2-methylanilino)-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] adamantane-1-carboxylate
PubChem CID5107042
Molecular FormulaC20H24ClNO3
Molecular Weight361.87 g/mol
Exact Mass361.14
IUPAC Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24ClNO3/c1-12-2-3-16(21)7-17(12)22-18(23)11-25-19(24)20-8-13-4-14(9-20)6-15(5-13)10-20/h2-3,7,13-15H,4-6,8-11H2,1H3,(H,22,23)
InChIKeyAPHWRVSVSHOGEV-UHFFFAOYSA-N
XLogP4.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-Anilino-2-oxoethyl) 3-chloroadamantane-1-carboxylate
CID 4620225
[2-(N-methylanilino)-2-oxoethyl] 3-chloroadamantane-1-carboxylate
CID 4993448
[2-(4-Methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2335004
[2-(5-Chloro-2-methylanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2335922
[2-(4-Ethylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2356404
[2-(4-Acetamidoanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2375779
[2-(5-Chloro-2-methylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4085368
2-(2-Fluoroanilino)-2-oxoethyl 1-adamantanecarboxylate
CID 5008790
[1-(3-Chloroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
CID 3650521
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
CID 3974460
[2-(5-Chloro-2-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate
CID 2349949
[2-(2,6-Diethylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2353652

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] adamantane-1-carboxylate (CID 5107042) is [2-(5-chloro-2-methylanilino)-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-methylanilino)-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-(5-chloro-2-methylanilino)-2-oxoethyl] adamantane-1-carboxylate is Cc1ccc(Cl)cc1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(5-chloro-2-methylanilino)-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is APHWRVSVSHOGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO3/c1-12-2-3-16(21)7-17(12)22-18(23)11-25-19(24)20-8-13-4-14(9-20)6-15(5-13)10-20/h2-3,7,13-15H,4-6,8-11H2,1H3,(H,22,23).
What are the key properties of [2-(5-chloro-2-methylanilino)-2-oxoethyl] adamantane-1-carboxylate?
[2-(5-chloro-2-methylanilino)-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 361.87 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methylanilino)-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 5107042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).