3-(1-adamantyl)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)but-2-enamide

C21H32N2O2 — CID 154775476

IUPAC3-(1-adamantyl)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)but-2-enamide
SMILESCC(=CC(=O)N(C)CC(=O)N1CCCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H32N2O2/c1-15(21-11-16-8-17(12-21)10-18(9-16)13-21)7-19(24)22(2)14-20(25)23-5-3-4-6-23/h7,16-18H,3-6,8-14H2,1-2H3
InChIKeyOEQJEZHOAKMCTI-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.23
Rot. Bonds4

About 3-(1-adamantyl)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)but-2-enamide

3-(1-adamantyl)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)but-2-enamide (PubChem CID 154775476) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 3-(1-adamantyl)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)but-2-enamide.

Molecular Properties

Compound Name3-(1-adamantyl)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)but-2-enamide
PubChem CID154775476
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name3-(1-adamantyl)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)but-2-enamide
SMILESCC(=CC(=O)N(C)CC(=O)N1CCCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H32N2O2/c1-15(21-11-16-8-17(12-21)10-18(9-16)13-21)7-19(24)22(2)14-20(25)23-5-3-4-6-23/h7,16-18H,3-6,8-14H2,1-2H3
InChIKeyOEQJEZHOAKMCTI-UHFFFAOYSA-N
XLogP3.23
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-adamantyl)-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]but-2-enamide
CID 97456500
(Z)-3-(1-adamantyl)-N-(1-cyanopropan-2-yl)-N-methylbut-2-enamide
CID 56523444
1-adamantyl(azepan-1-yl)methanone
CID 2838808
2-[4-[3-(1-adamantyl)but-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 72691733
2-[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]-1-piperidin-1-ylethanone
CID 58826563
[2-(azocan-1-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate
CID 8632735
1-amino-N,3-dimethyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexane-1-carboxamide
CID 64553576
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 79610320
2-(butan-2-ylamino)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 54872948
N,3,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)adamantane-1-carboxamide
CID 119454576
(E)-3-(4-aminophenyl)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 115343343
3-tert-butyl-1-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 115574206

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)but-2-enamide?
The IUPAC name of 3-(1-adamantyl)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)but-2-enamide (CID 154775476) is 3-(1-adamantyl)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)but-2-enamide.
What is the SMILES notation for 3-(1-adamantyl)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)but-2-enamide?
The canonical SMILES for 3-(1-adamantyl)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)but-2-enamide is CC(=CC(=O)N(C)CC(=O)N1CCCC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)but-2-enamide?
The InChIKey is OEQJEZHOAKMCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-15(21-11-16-8-17(12-21)10-18(9-16)13-21)7-19(24)22(2)14-20(25)23-5-3-4-6-23/h7,16-18H,3-6,8-14H2,1-2H3.
What are the key properties of 3-(1-adamantyl)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)but-2-enamide?
3-(1-adamantyl)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)but-2-enamide has a molecular weight of 344.50 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)but-2-enamide is sourced from PubChem (CID 154775476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).