2-(1-adamantyl)-N-[1-(1-methylimidazol-2-yl)butyl]acetamide

C20H31N3O — CID 46986061

IUPAC2-(1-adamantyl)-N-[1-(1-methylimidazol-2-yl)butyl]acetamide
SMILESCCCC(NC(=O)CC12CC3CC(CC(C3)C1)C2)c1nccn1C
InChIInChI=1S/C20H31N3O/c1-3-4-17(19-21-5-6-23(19)2)22-18(24)13-20-10-14-7-15(11-20)9-16(8-14)12-20/h5-6,14-17H,3-4,7-13H2,1-2H3,(H,22,24)
InChIKeyJNECHQWBKOPBTD-UHFFFAOYSA-N
MW329.49 g/mol
LogP3.98
Rot. Bonds6

About 2-(1-adamantyl)-N-[1-(1-methylimidazol-2-yl)butyl]acetamide

2-(1-adamantyl)-N-[1-(1-methylimidazol-2-yl)butyl]acetamide (PubChem CID 46986061) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[1-(1-methylimidazol-2-yl)butyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[1-(1-methylimidazol-2-yl)butyl]acetamide
PubChem CID46986061
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name2-(1-adamantyl)-N-[1-(1-methylimidazol-2-yl)butyl]acetamide
SMILESCCCC(NC(=O)CC12CC3CC(CC(C3)C1)C2)c1nccn1C
InChIInChI=1S/C20H31N3O/c1-3-4-17(19-21-5-6-23(19)2)22-18(24)13-20-10-14-7-15(11-20)9-16(8-14)12-20/h5-6,14-17H,3-4,7-13H2,1-2H3,(H,22,24)
InChIKeyJNECHQWBKOPBTD-UHFFFAOYSA-N
XLogP3.98
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[1-(1-methylimidazol-2-yl)butyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[1-(1-methylimidazol-2-yl)butyl]acetamide (CID 46986061) is 2-(1-adamantyl)-N-[1-(1-methylimidazol-2-yl)butyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[1-(1-methylimidazol-2-yl)butyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[1-(1-methylimidazol-2-yl)butyl]acetamide is CCCC(NC(=O)CC12CC3CC(CC(C3)C1)C2)c1nccn1C.
What is the InChIKey of 2-(1-adamantyl)-N-[1-(1-methylimidazol-2-yl)butyl]acetamide?
The InChIKey is JNECHQWBKOPBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O/c1-3-4-17(19-21-5-6-23(19)2)22-18(24)13-20-10-14-7-15(11-20)9-16(8-14)12-20/h5-6,14-17H,3-4,7-13H2,1-2H3,(H,22,24).
What are the key properties of 2-(1-adamantyl)-N-[1-(1-methylimidazol-2-yl)butyl]acetamide?
2-(1-adamantyl)-N-[1-(1-methylimidazol-2-yl)butyl]acetamide has a molecular weight of 329.49 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[1-(1-methylimidazol-2-yl)butyl]acetamide is sourced from PubChem (CID 46986061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).