[2-(4-morpholin-4-ylanilino)-2-oxoethyl] adamantane-1-carboxylate

C23H30N2O4 — CID 3508300

IUPAC[2-(4-morpholin-4-ylanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C23H30N2O4/c26-21(24-19-1-3-20(4-2-19)25-5-7-28-8-6-25)15-29-22(27)23-12-16-9-17(13-23)11-18(10-16)14-23/h1-4,16-18H,5-15H2,(H,24,26)
InChIKeyAUOKFTXTXUWHOX-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.22
Rot. Bonds5

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

[2-(4-morpholin-4-ylanilino)-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 3508300) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] adamantane-1-carboxylate
PubChem CID3508300
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C23H30N2O4/c26-21(24-19-1-3-20(4-2-19)25-5-7-28-8-6-25)15-29-22(27)23-12-16-9-17(13-23)11-18(10-16)14-23/h1-4,16-18H,5-15H2,(H,24,26)
InChIKeyAUOKFTXTXUWHOX-UHFFFAOYSA-N
XLogP3.22
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2-Anilino-2-oxoethyl) 3-chloroadamantane-1-carboxylate
CID 4620225
[2-(N-methylanilino)-2-oxoethyl] 3-chloroadamantane-1-carboxylate
CID 4993448
2-(2-Fluoroanilino)-2-oxoethyl 1-adamantanecarboxylate
CID 5008790
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
CID 16340003
[2-(4-Acetamidoanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2365224
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate
CID 3554739
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
CID 3974460
[2-(2,6-Difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 4165511
[2-(4-Acetamidoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 5126643
1-(4-Acetamidoanilino)-1-oxopropan-2-yl 4-butylcyclohexane-1-carboxylate
CID 16543422
Cyclohexanecarboxylic acid [2-oxo-2-[4-(1-piperidinyl)anilino]ethyl] ester
CID 2351114
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-hydroxyadamantane-1-carboxylate
CID 2997785

Frequently Asked Questions

What is the IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] adamantane-1-carboxylate (CID 3508300) is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] adamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is AUOKFTXTXUWHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c26-21(24-19-1-3-20(4-2-19)25-5-7-28-8-6-25)15-29-22(27)23-12-16-9-17(13-23)11-18(10-16)14-23/h1-4,16-18H,5-15H2,(H,24,26).
What are the key properties of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] adamantane-1-carboxylate?
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 398.50 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 3508300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).