4-(adamantane-1-carbonyl)-N-[2-(2,4-dimethylphenyl)ethyl]piperazine-1-carboxamide

C26H37N3O2 — CID 60590333

IUPAC4-(adamantane-1-carbonyl)-N-[2-(2,4-dimethylphenyl)ethyl]piperazine-1-carboxamide
SMILESCc1ccc(CCNC(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)c(C)c1
InChIInChI=1S/C26H37N3O2/c1-18-3-4-23(19(2)11-18)5-6-27-25(31)29-9-7-28(8-10-29)24(30)26-15-20-12-21(16-26)14-22(13-20)17-26/h3-4,11,20-22H,5-10,12-17H2,1-2H3,(H,27,31)
InChIKeyVULMWDQIPPPUPZ-UHFFFAOYSA-N
MW423.60 g/mol
LogP3.92
Rot. Bonds4

About 4-(adamantane-1-carbonyl)-N-[2-(2,4-dimethylphenyl)ethyl]piperazine-1-carboxamide

4-(adamantane-1-carbonyl)-N-[2-(2,4-dimethylphenyl)ethyl]piperazine-1-carboxamide (PubChem CID 60590333) has the molecular formula C26H37N3O2 and a molecular weight of 423.60 g/mol. Its IUPAC name is 4-(adamantane-1-carbonyl)-N-[2-(2,4-dimethylphenyl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(adamantane-1-carbonyl)-N-[2-(2,4-dimethylphenyl)ethyl]piperazine-1-carboxamide
PubChem CID60590333
Molecular FormulaC26H37N3O2
Molecular Weight423.60 g/mol
Exact Mass423.29
IUPAC Name4-(adamantane-1-carbonyl)-N-[2-(2,4-dimethylphenyl)ethyl]piperazine-1-carboxamide
SMILESCc1ccc(CCNC(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)c(C)c1
InChIInChI=1S/C26H37N3O2/c1-18-3-4-23(19(2)11-18)5-6-27-25(31)29-9-7-28(8-10-29)24(30)26-15-20-12-21(16-26)14-22(13-20)17-26/h3-4,11,20-22H,5-10,12-17H2,1-2H3,(H,27,31)
InChIKeyVULMWDQIPPPUPZ-UHFFFAOYSA-N
XLogP3.92
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(adamantane-1-carbonyl)-N-[2-(2,4-dimethylphenyl)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-(adamantane-1-carbonyl)-N-[2-(2,4-dimethylphenyl)ethyl]piperazine-1-carboxamide (CID 60590333) is 4-(adamantane-1-carbonyl)-N-[2-(2,4-dimethylphenyl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(adamantane-1-carbonyl)-N-[2-(2,4-dimethylphenyl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(adamantane-1-carbonyl)-N-[2-(2,4-dimethylphenyl)ethyl]piperazine-1-carboxamide is Cc1ccc(CCNC(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)c(C)c1.
What is the InChIKey of 4-(adamantane-1-carbonyl)-N-[2-(2,4-dimethylphenyl)ethyl]piperazine-1-carboxamide?
The InChIKey is VULMWDQIPPPUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O2/c1-18-3-4-23(19(2)11-18)5-6-27-25(31)29-9-7-28(8-10-29)24(30)26-15-20-12-21(16-26)14-22(13-20)17-26/h3-4,11,20-22H,5-10,12-17H2,1-2H3,(H,27,31).
What are the key properties of 4-(adamantane-1-carbonyl)-N-[2-(2,4-dimethylphenyl)ethyl]piperazine-1-carboxamide?
4-(adamantane-1-carbonyl)-N-[2-(2,4-dimethylphenyl)ethyl]piperazine-1-carboxamide has a molecular weight of 423.60 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(adamantane-1-carbonyl)-N-[2-(2,4-dimethylphenyl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 60590333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).