2-(1-adamantyl)-1-[4-(2-aminoethyl)piperazin-1-yl]ethanone

C18H31N3O — CID 127110191

IUPAC2-(1-adamantyl)-1-[4-(2-aminoethyl)piperazin-1-yl]ethanone
SMILESNCCN1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C18H31N3O/c19-1-2-20-3-5-21(6-4-20)17(22)13-18-10-14-7-15(11-18)9-16(8-14)12-18/h14-16H,1-13,19H2
InChIKeyCZMHYUIYWMGSQY-UHFFFAOYSA-N
MW305.47 g/mol
LogP1.70
Rot. Bonds4

About 2-(1-adamantyl)-1-[4-(2-aminoethyl)piperazin-1-yl]ethanone

2-(1-adamantyl)-1-[4-(2-aminoethyl)piperazin-1-yl]ethanone (PubChem CID 127110191) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-[4-(2-aminoethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-adamantyl)-1-[4-(2-aminoethyl)piperazin-1-yl]ethanone
PubChem CID127110191
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Name2-(1-adamantyl)-1-[4-(2-aminoethyl)piperazin-1-yl]ethanone
SMILESNCCN1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C18H31N3O/c19-1-2-20-3-5-21(6-4-20)17(22)13-18-10-14-7-15(11-18)9-16(8-14)12-18/h14-16H,1-13,19H2
InChIKeyCZMHYUIYWMGSQY-UHFFFAOYSA-N
XLogP1.70
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-[4-(2-aminoethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1-adamantyl)-1-[4-(2-aminoethyl)piperazin-1-yl]ethanone (CID 127110191) is 2-(1-adamantyl)-1-[4-(2-aminoethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1-adamantyl)-1-[4-(2-aminoethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1-adamantyl)-1-[4-(2-aminoethyl)piperazin-1-yl]ethanone is NCCN1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 2-(1-adamantyl)-1-[4-(2-aminoethyl)piperazin-1-yl]ethanone?
The InChIKey is CZMHYUIYWMGSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O/c19-1-2-20-3-5-21(6-4-20)17(22)13-18-10-14-7-15(11-18)9-16(8-14)12-18/h14-16H,1-13,19H2.
What are the key properties of 2-(1-adamantyl)-1-[4-(2-aminoethyl)piperazin-1-yl]ethanone?
2-(1-adamantyl)-1-[4-(2-aminoethyl)piperazin-1-yl]ethanone has a molecular weight of 305.47 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-[4-(2-aminoethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 127110191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).