[2-(2,6-dichloroanilino)-2-oxoethyl] adamantane-2-carboxylate

C19H21Cl2NO3 — CID 8518626

IUPAC[2-(2,6-dichloroanilino)-2-oxoethyl] adamantane-2-carboxylate
SMILESO=C(COC(=O)C1C2CC3CC(C2)CC1C3)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C19H21Cl2NO3/c20-14-2-1-3-15(21)18(14)22-16(23)9-25-19(24)17-12-5-10-4-11(7-12)8-13(17)6-10/h1-3,10-13,17H,4-9H2,(H,22,23)
InChIKeyHVQIYPDVPYURRE-UHFFFAOYSA-N
MW382.29 g/mol
LogP4.55
Rot. Bonds4

About [2-(2,6-dichloroanilino)-2-oxoethyl] adamantane-2-carboxylate

[2-(2,6-dichloroanilino)-2-oxoethyl] adamantane-2-carboxylate (PubChem CID 8518626) has the molecular formula C19H21Cl2NO3 and a molecular weight of 382.29 g/mol. Its IUPAC name is [2-(2,6-dichloroanilino)-2-oxoethyl] adamantane-2-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dichloroanilino)-2-oxoethyl] adamantane-2-carboxylate
PubChem CID8518626
Molecular FormulaC19H21Cl2NO3
Molecular Weight382.29 g/mol
Exact Mass381.09
IUPAC Name[2-(2,6-dichloroanilino)-2-oxoethyl] adamantane-2-carboxylate
SMILESO=C(COC(=O)C1C2CC3CC(C2)CC1C3)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C19H21Cl2NO3/c20-14-2-1-3-15(21)18(14)22-16(23)9-25-19(24)17-12-5-10-4-11(7-12)8-13(17)6-10/h1-3,10-13,17H,4-9H2,(H,22,23)
InChIKeyHVQIYPDVPYURRE-UHFFFAOYSA-N
XLogP4.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-[2-(2,6-dichloroanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 7778354
[2-(2,6-dichloroanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 8019688
[2-oxo-2-(2-propan-2-ylanilino)ethyl] adamantane-2-carboxylate
CID 8518436
[2-(2-benzylanilino)-2-oxoethyl] adamantane-2-carboxylate
CID 8519160
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] adamantane-2-carboxylate
CID 8518750
[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] adamantane-2-carboxylate
CID 18280184
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] adamantane-2-carboxylate
CID 8518380
N,N'-bis(2,6-dichlorophenyl)butanediamide
CID 1010966
2-(1-adamantylamino)-N-(2,6-dichlorophenyl)acetamide
CID 7536783
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7859063
[2-(2,6-dichloroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4803092
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] adamantane-2-carboxylate
CID 8519116

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] adamantane-2-carboxylate?
The IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] adamantane-2-carboxylate (CID 8518626) is [2-(2,6-dichloroanilino)-2-oxoethyl] adamantane-2-carboxylate.
What is the SMILES notation for [2-(2,6-dichloroanilino)-2-oxoethyl] adamantane-2-carboxylate?
The canonical SMILES for [2-(2,6-dichloroanilino)-2-oxoethyl] adamantane-2-carboxylate is O=C(COC(=O)C1C2CC3CC(C2)CC1C3)Nc1c(Cl)cccc1Cl.
What is the InChIKey of [2-(2,6-dichloroanilino)-2-oxoethyl] adamantane-2-carboxylate?
The InChIKey is HVQIYPDVPYURRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO3/c20-14-2-1-3-15(21)18(14)22-16(23)9-25-19(24)17-12-5-10-4-11(7-12)8-13(17)6-10/h1-3,10-13,17H,4-9H2,(H,22,23).
What are the key properties of [2-(2,6-dichloroanilino)-2-oxoethyl] adamantane-2-carboxylate?
[2-(2,6-dichloroanilino)-2-oxoethyl] adamantane-2-carboxylate has a molecular weight of 382.29 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dichloroanilino)-2-oxoethyl] adamantane-2-carboxylate is sourced from PubChem (CID 8518626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).