4-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]-N-ethylpiperazine-1-carboxamide

C16H29N4O2+ — CID 59734913

IUPAC4-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(C(=O)C[N+]23CCC(CC2)CC3)CC1
InChIInChI=1S/C16H28N4O2/c1-2-17-16(22)19-8-6-18(7-9-19)15(21)13-20-10-3-14(4-11-20)5-12-20/h14H,2-13H2,1H3/p+1
InChIKeyYOZZMVMYCNASOG-UHFFFAOYSA-O
MW309.43 g/mol
LogP0.49
Rot. Bonds3

About 4-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]-N-ethylpiperazine-1-carboxamide

4-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]-N-ethylpiperazine-1-carboxamide (PubChem CID 59734913) has the molecular formula C16H29N4O2+ and a molecular weight of 309.43 g/mol. Its IUPAC name is 4-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]-N-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]-N-ethylpiperazine-1-carboxamide
PubChem CID59734913
Molecular FormulaC16H29N4O2+
Molecular Weight309.43 g/mol
Exact Mass309.23
IUPAC Name4-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(C(=O)C[N+]23CCC(CC2)CC3)CC1
InChIInChI=1S/C16H28N4O2/c1-2-17-16(22)19-8-6-18(7-9-19)15(21)13-20-10-3-14(4-11-20)5-12-20/h14H,2-13H2,1H3/p+1
InChIKeyYOZZMVMYCNASOG-UHFFFAOYSA-O
XLogP0.49
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]-N-ethylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]-N-ethylpiperazine-1-carboxamide (CID 59734913) is 4-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]-N-ethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]-N-ethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]-N-ethylpiperazine-1-carboxamide is CCNC(=O)N1CCN(C(=O)C[N+]23CCC(CC2)CC3)CC1.
What is the InChIKey of 4-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]-N-ethylpiperazine-1-carboxamide?
The InChIKey is YOZZMVMYCNASOG-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H28N4O2/c1-2-17-16(22)19-8-6-18(7-9-19)15(21)13-20-10-3-14(4-11-20)5-12-20/h14H,2-13H2,1H3/p+1.
What are the key properties of 4-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]-N-ethylpiperazine-1-carboxamide?
4-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]-N-ethylpiperazine-1-carboxamide has a molecular weight of 309.43 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 59734913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).