[2-(4-chloroanilino)-2-oxoethyl] adamantane-1-carboxylate

C19H22ClNO3 — CID 3333484

IUPAC[2-(4-chloroanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H22ClNO3/c20-15-1-3-16(4-2-15)21-17(22)11-24-18(23)19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,21,22)
InChIKeyXNPCCTCBTVUVTN-UHFFFAOYSA-N
MW347.84 g/mol
LogP4.04
Rot. Bonds4

About [2-(4-chloroanilino)-2-oxoethyl] adamantane-1-carboxylate

[2-(4-chloroanilino)-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 3333484) has the molecular formula C19H22ClNO3 and a molecular weight of 347.84 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl] adamantane-1-carboxylate
PubChem CID3333484
Molecular FormulaC19H22ClNO3
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H22ClNO3/c20-15-1-3-16(4-2-15)21-17(22)11-24-18(23)19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,21,22)
InChIKeyXNPCCTCBTVUVTN-UHFFFAOYSA-N
XLogP4.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-Chloro-4-fluoroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 3966473
(2-Anilino-2-oxoethyl) 3-chloroadamantane-1-carboxylate
CID 4620225
[2-(N-methylanilino)-2-oxoethyl] 3-chloroadamantane-1-carboxylate
CID 4993448
[2-(5-Chloro-2-methylanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2335922
[2-(4-Chloro-2-fluoroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2355202
[2-(4-Chloroanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 2380251
2-(adamantan-1-yl)-N-(4-chlorophenyl)acetamide
CID 2741121
[2-(2,6-Dichloroanilino)-2-oxoethyl] 2-cyclohexylacetate
CID 4801740
2-(2-Fluoroanilino)-2-oxoethyl 1-adamantanecarboxylate
CID 5008790
[1-(3-Chloroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
CID 3650521
[2-(2-Chloroanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 3668387
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
CID 3974460

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] adamantane-1-carboxylate (CID 3333484) is [2-(4-chloroanilino)-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl] adamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is XNPCCTCBTVUVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3/c20-15-1-3-16(4-2-15)21-17(22)11-24-18(23)19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,21,22).
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl] adamantane-1-carboxylate?
[2-(4-chloroanilino)-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 347.84 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 3333484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).