N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]adamantane-1-carboxamide

C24H33N3O3 — CID 24980225

IUPACN-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]adamantane-1-carboxamide
SMILESCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H33N3O3/c1-26(23(29)24-13-17-10-18(14-24)12-19(11-17)15-24)16-22(28)25-20-2-4-21(5-3-20)27-6-8-30-9-7-27/h2-5,17-19H,6-16H2,1H3,(H,25,28)
InChIKeyLIPJGVAURPXHBQ-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.14
Rot. Bonds5

About N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]adamantane-1-carboxamide

N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]adamantane-1-carboxamide (PubChem CID 24980225) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]adamantane-1-carboxamide
PubChem CID24980225
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC NameN-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]adamantane-1-carboxamide
SMILESCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H33N3O3/c1-26(23(29)24-13-17-10-18(14-24)12-19(11-17)15-24)16-22(28)25-20-2-4-21(5-3-20)27-6-8-30-9-7-27/h2-5,17-19H,6-16H2,1H3,(H,25,28)
InChIKeyLIPJGVAURPXHBQ-UHFFFAOYSA-N
XLogP3.14
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]adamantane-1-carboxamide?
The IUPAC name of N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]adamantane-1-carboxamide (CID 24980225) is N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]adamantane-1-carboxamide?
The canonical SMILES for N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]adamantane-1-carboxamide is CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]adamantane-1-carboxamide?
The InChIKey is LIPJGVAURPXHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-26(23(29)24-13-17-10-18(14-24)12-19(11-17)15-24)16-22(28)25-20-2-4-21(5-3-20)27-6-8-30-9-7-27/h2-5,17-19H,6-16H2,1H3,(H,25,28).
What are the key properties of N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]adamantane-1-carboxamide?
N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]adamantane-1-carboxamide has a molecular weight of 411.55 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]adamantane-1-carboxamide is sourced from PubChem (CID 24980225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).