3-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]adamantane-1-carboxylic acid

C26H36N2O3 — CID 66792713

IUPAC3-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]adamantane-1-carboxylic acid
SMILESCC(C)(C)c1ccccc1N1CCN(C(=O)C23CC4CC(CC(C(=O)O)(C4)C2)C3)CC1
InChIInChI=1S/C26H36N2O3/c1-24(2,3)20-6-4-5-7-21(20)27-8-10-28(11-9-27)22(29)25-13-18-12-19(14-25)16-26(15-18,17-25)23(30)31/h4-7,18-19H,8-17H2,1-3H3,(H,30,31)
InChIKeyUFIQNYCAFNWRET-UHFFFAOYSA-N
MW424.59 g/mol
LogP4.30
Rot. Bonds3

About 3-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]adamantane-1-carboxylic acid

3-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]adamantane-1-carboxylic acid (PubChem CID 66792713) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is 3-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]adamantane-1-carboxylic acid
PubChem CID66792713
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Name3-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]adamantane-1-carboxylic acid
SMILESCC(C)(C)c1ccccc1N1CCN(C(=O)C23CC4CC(CC(C(=O)O)(C4)C2)C3)CC1
InChIInChI=1S/C26H36N2O3/c1-24(2,3)20-6-4-5-7-21(20)27-8-10-28(11-9-27)22(29)25-13-18-12-19(14-25)16-26(15-18,17-25)23(30)31/h4-7,18-19H,8-17H2,1-3H3,(H,30,31)
InChIKeyUFIQNYCAFNWRET-UHFFFAOYSA-N
XLogP4.30
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]adamantane-1-carboxylic acid?
The IUPAC name of 3-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]adamantane-1-carboxylic acid (CID 66792713) is 3-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]adamantane-1-carboxylic acid.
What is the SMILES notation for 3-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]adamantane-1-carboxylic acid?
The canonical SMILES for 3-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]adamantane-1-carboxylic acid is CC(C)(C)c1ccccc1N1CCN(C(=O)C23CC4CC(CC(C(=O)O)(C4)C2)C3)CC1.
What is the InChIKey of 3-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]adamantane-1-carboxylic acid?
The InChIKey is UFIQNYCAFNWRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-24(2,3)20-6-4-5-7-21(20)27-8-10-28(11-9-27)22(29)25-13-18-12-19(14-25)16-26(15-18,17-25)23(30)31/h4-7,18-19H,8-17H2,1-3H3,(H,30,31).
What are the key properties of 3-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]adamantane-1-carboxylic acid?
3-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]adamantane-1-carboxylic acid has a molecular weight of 424.59 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]adamantane-1-carboxylic acid is sourced from PubChem (CID 66792713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).