[2-(N-methylanilino)-2-oxoethyl] 3-chloroadamantane-1-carboxylate

C20H24ClNO3 — CID 4993448

IUPAC[2-(N-methylanilino)-2-oxoethyl] 3-chloroadamantane-1-carboxylate
SMILESCN(C(=O)COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)c1ccccc1
InChIInChI=1S/C20H24ClNO3/c1-22(16-5-3-2-4-6-16)17(23)12-25-18(24)19-8-14-7-15(9-19)11-20(21,10-14)13-19/h2-6,14-15H,7-13H2,1H3
InChIKeyXKBOKFINTGKGGI-UHFFFAOYSA-N
MW361.87 g/mol
LogP3.77
Rot. Bonds4

About [2-(N-methylanilino)-2-oxoethyl] 3-chloroadamantane-1-carboxylate

[2-(N-methylanilino)-2-oxoethyl] 3-chloroadamantane-1-carboxylate (PubChem CID 4993448) has the molecular formula C20H24ClNO3 and a molecular weight of 361.87 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 3-chloroadamantane-1-carboxylate
PubChem CID4993448
Molecular FormulaC20H24ClNO3
Molecular Weight361.87 g/mol
Exact Mass361.14
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 3-chloroadamantane-1-carboxylate
SMILESCN(C(=O)COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)c1ccccc1
InChIInChI=1S/C20H24ClNO3/c1-22(16-5-3-2-4-6-16)17(23)12-25-18(24)19-8-14-7-15(9-19)11-20(21,10-14)13-19/h2-6,14-15H,7-13H2,1H3
InChIKeyXKBOKFINTGKGGI-UHFFFAOYSA-N
XLogP3.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 3-chloroadamantane-1-carboxylate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 3-chloroadamantane-1-carboxylate (CID 4993448) is [2-(N-methylanilino)-2-oxoethyl] 3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 3-chloroadamantane-1-carboxylate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 3-chloroadamantane-1-carboxylate is CN(C(=O)COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 3-chloroadamantane-1-carboxylate?
The InChIKey is XKBOKFINTGKGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO3/c1-22(16-5-3-2-4-6-16)17(23)12-25-18(24)19-8-14-7-15(9-19)11-20(21,10-14)13-19/h2-6,14-15H,7-13H2,1H3.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 3-chloroadamantane-1-carboxylate?
[2-(N-methylanilino)-2-oxoethyl] 3-chloroadamantane-1-carboxylate has a molecular weight of 361.87 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] 3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 4993448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).