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

C20H24N2O4 — CID 4093609

IUPAC[2-(4-carbamoylanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H24N2O4/c21-18(24)15-1-3-16(4-2-15)22-17(23)11-26-19(25)20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14H,5-11H2,(H2,21,24)(H,22,23)
InChIKeyBGXWSTQYBBQPFR-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.48
Rot. Bonds5

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

[2-(4-carbamoylanilino)-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 4093609) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is [2-(4-carbamoylanilino)-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-carbamoylanilino)-2-oxoethyl] adamantane-1-carboxylate
PubChem CID4093609
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name[2-(4-carbamoylanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H24N2O4/c21-18(24)15-1-3-16(4-2-15)22-17(23)11-26-19(25)20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14H,5-11H2,(H2,21,24)(H,22,23)
InChIKeyBGXWSTQYBBQPFR-UHFFFAOYSA-N
XLogP2.48
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-(adamantane-1-carbonylamino)benzoate
CID 2827422
[2-(4-Acetylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2380175
[2-(4-Carbamoylanilino)-2-oxoethyl] 3-cyclohexylpropanoate
CID 2416940
[2-(4-Carbamoylanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 3576629
[2-(4-Carbamoylanilino)-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate
CID 4211830
(2-Anilino-2-oxoethyl) 3-chloroadamantane-1-carboxylate
CID 4620225
[2-[4-(Dimethylcarbamoyl)anilino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 4795120
[2-(4-Acetamido-2-fluorophenyl)-2-oxoethyl] cyclohexanecarboxylate
CID 8220578
[2-(4-Carbamoylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 2096202
[2-(4-Carbamoylanilino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 3549127
2-(2-Fluoroanilino)-2-oxoethyl 1-adamantanecarboxylate
CID 5008790
[1-(4-Carbamoylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 24979168

Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] adamantane-1-carboxylate (CID 4093609) is [2-(4-carbamoylanilino)-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-(4-carbamoylanilino)-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-(4-carbamoylanilino)-2-oxoethyl] adamantane-1-carboxylate is NC(=O)c1ccc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-(4-carbamoylanilino)-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is BGXWSTQYBBQPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c21-18(24)15-1-3-16(4-2-15)22-17(23)11-26-19(25)20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14H,5-11H2,(H2,21,24)(H,22,23).
What are the key properties of [2-(4-carbamoylanilino)-2-oxoethyl] adamantane-1-carboxylate?
[2-(4-carbamoylanilino)-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylanilino)-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 4093609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).