(3-benzyl-1-adamantyl)-(4-ethylpiperazin-1-yl)methanone

C24H34N2O — CID 17407272

IUPAC(3-benzyl-1-adamantyl)-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)C23CC4CC(CC(Cc5ccccc5)(C4)C2)C3)CC1
InChIInChI=1S/C24H34N2O/c1-2-25-8-10-26(11-9-25)22(27)24-16-20-12-21(17-24)15-23(14-20,18-24)13-19-6-4-3-5-7-19/h3-7,20-21H,2,8-18H2,1H3
InChIKeyWEEDVZDWNMVNFV-UHFFFAOYSA-N
MW366.55 g/mol
LogP3.98
Rot. Bonds4

About (3-benzyl-1-adamantyl)-(4-ethylpiperazin-1-yl)methanone

(3-benzyl-1-adamantyl)-(4-ethylpiperazin-1-yl)methanone (PubChem CID 17407272) has the molecular formula C24H34N2O and a molecular weight of 366.55 g/mol. Its IUPAC name is (3-benzyl-1-adamantyl)-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-benzyl-1-adamantyl)-(4-ethylpiperazin-1-yl)methanone
PubChem CID17407272
Molecular FormulaC24H34N2O
Molecular Weight366.55 g/mol
Exact Mass366.27
IUPAC Name(3-benzyl-1-adamantyl)-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)C23CC4CC(CC(Cc5ccccc5)(C4)C2)C3)CC1
InChIInChI=1S/C24H34N2O/c1-2-25-8-10-26(11-9-25)22(27)24-16-20-12-21(17-24)15-23(14-20,18-24)13-19-6-4-3-5-7-19/h3-7,20-21H,2,8-18H2,1H3
InChIKeyWEEDVZDWNMVNFV-UHFFFAOYSA-N
XLogP3.98
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-benzyl-1-adamantyl)-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of (3-benzyl-1-adamantyl)-(4-ethylpiperazin-1-yl)methanone (CID 17407272) is (3-benzyl-1-adamantyl)-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-benzyl-1-adamantyl)-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for (3-benzyl-1-adamantyl)-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)C23CC4CC(CC(Cc5ccccc5)(C4)C2)C3)CC1.
What is the InChIKey of (3-benzyl-1-adamantyl)-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is WEEDVZDWNMVNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O/c1-2-25-8-10-26(11-9-25)22(27)24-16-20-12-21(17-24)15-23(14-20,18-24)13-19-6-4-3-5-7-19/h3-7,20-21H,2,8-18H2,1H3.
What are the key properties of (3-benzyl-1-adamantyl)-(4-ethylpiperazin-1-yl)methanone?
(3-benzyl-1-adamantyl)-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 366.55 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-1-adamantyl)-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 17407272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).