2-(1-adamantyl)-N-(2-hydroxyethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide

C21H33N3O2 — CID 46984903

IUPAC2-(1-adamantyl)-N-(2-hydroxyethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
SMILESCc1nn(C)c(C)c1CN(CCO)C(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H33N3O2/c1-14-19(15(2)23(3)22-14)13-24(4-5-25)20(26)12-21-9-16-6-17(10-21)8-18(7-16)11-21/h16-18,25H,4-13H2,1-3H3
InChIKeyIOGQBHHNSMYPPP-UHFFFAOYSA-N
MW359.51 g/mol
LogP2.96
Rot. Bonds6

About 2-(1-adamantyl)-N-(2-hydroxyethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide

2-(1-adamantyl)-N-(2-hydroxyethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide (PubChem CID 46984903) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-(2-hydroxyethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-(2-hydroxyethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
PubChem CID46984903
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name2-(1-adamantyl)-N-(2-hydroxyethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
SMILESCc1nn(C)c(C)c1CN(CCO)C(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H33N3O2/c1-14-19(15(2)23(3)22-14)13-24(4-5-25)20(26)12-21-9-16-6-17(10-21)8-18(7-16)11-21/h16-18,25H,4-13H2,1-3H3
InChIKeyIOGQBHHNSMYPPP-UHFFFAOYSA-N
XLogP2.96
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-(2-hydroxyethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-(2-hydroxyethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide (CID 46984903) is 2-(1-adamantyl)-N-(2-hydroxyethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-(2-hydroxyethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-(2-hydroxyethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide is Cc1nn(C)c(C)c1CN(CCO)C(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-N-(2-hydroxyethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide?
The InChIKey is IOGQBHHNSMYPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-14-19(15(2)23(3)22-14)13-24(4-5-25)20(26)12-21-9-16-6-17(10-21)8-18(7-16)11-21/h16-18,25H,4-13H2,1-3H3.
What are the key properties of 2-(1-adamantyl)-N-(2-hydroxyethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide?
2-(1-adamantyl)-N-(2-hydroxyethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide has a molecular weight of 359.51 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-(2-hydroxyethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 46984903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).