[2-(4-chloroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

C19H22ClNO4 — CID 3646939

IUPAC[2-(4-chloroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H22ClNO4/c20-14-1-3-15(4-2-14)21-16(22)10-25-17(23)18-6-12-5-13(7-18)9-19(24,8-12)11-18/h1-4,12-13,24H,5-11H2,(H,21,22)
InChIKeyGISVQORHDJQSCD-UHFFFAOYSA-N
MW363.84 g/mol
LogP3.15
Rot. Bonds4

About [2-(4-chloroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

[2-(4-chloroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 3646939) has the molecular formula C19H22ClNO4 and a molecular weight of 363.84 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
PubChem CID3646939
Molecular FormulaC19H22ClNO4
Molecular Weight363.84 g/mol
Exact Mass363.12
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H22ClNO4/c20-14-1-3-15(4-2-14)21-16(22)10-25-17(23)18-6-12-5-13(7-18)9-19(24,8-12)11-18/h1-4,12-13,24H,5-11H2,(H,21,22)
InChIKeyGISVQORHDJQSCD-UHFFFAOYSA-N
XLogP3.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.84
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-Chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4025419
(2-Anilino-2-oxoethyl) 3-chloroadamantane-1-carboxylate
CID 4620225
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
CID 3974460
[2-(2-Chloro-4,6-dimethylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 16290278
[2-(3-Bromoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4028690
[2-(4-Chloro-2-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4307781
[2-(3-Chloro-2-methylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4854056
2-(5-Chloro-2-methylanilino)-2-oxoethyl 1-adamantanecarboxylate
CID 5107042
N-(4-chlorophenyl)-3-hydroxyadamantane-1-carboxamide
CID 4849810
2-[(4-Chlorophenyl)amino]-2-oxoethyl adamantane-1-carboxylate
CID 3333484
[1-(N-methylanilino)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate
CID 4837142
[2-(3-Fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 3310623

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (CID 3646939) is [2-(4-chloroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is GISVQORHDJQSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO4/c20-14-1-3-15(4-2-14)21-16(22)10-25-17(23)18-6-12-5-13(7-18)9-19(24,8-12)11-18/h1-4,12-13,24H,5-11H2,(H,21,22).
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
[2-(4-chloroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 363.84 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 3646939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).