1-(2-methoxyphenyl)piperazin-1-ium-1-carboxamide

C12H18N3O2+ — CID 91388193

IUPAC1-(2-methoxyphenyl)piperazin-1-ium-1-carboxamide
SMILESCOc1ccccc1[N+]1(C(N)=O)CCNCC1
InChIInChI=1S/C12H17N3O2/c1-17-11-5-3-2-4-10(11)15(12(13)16)8-6-14-7-9-15/h2-5,14H,6-9H2,1H3,(H-,13,16)/p+1
InChIKeyIHEDJVJUVSVUED-UHFFFAOYSA-O
MW236.30 g/mol
LogP0.68
Rot. Bonds2

About 1-(2-methoxyphenyl)piperazin-1-ium-1-carboxamide

1-(2-methoxyphenyl)piperazin-1-ium-1-carboxamide (PubChem CID 91388193) has the molecular formula C12H18N3O2+ and a molecular weight of 236.30 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)piperazin-1-ium-1-carboxamide.

Molecular Properties

Compound Name1-(2-methoxyphenyl)piperazin-1-ium-1-carboxamide
PubChem CID91388193
Molecular FormulaC12H18N3O2+
Molecular Weight236.30 g/mol
Exact Mass236.14
IUPAC Name1-(2-methoxyphenyl)piperazin-1-ium-1-carboxamide
SMILESCOc1ccccc1[N+]1(C(N)=O)CCNCC1
InChIInChI=1S/C12H17N3O2/c1-17-11-5-3-2-4-10(11)15(12(13)16)8-6-14-7-9-15/h2-5,14H,6-9H2,1H3,(H-,13,16)/p+1
InChIKeyIHEDJVJUVSVUED-UHFFFAOYSA-O
XLogP0.68
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-(2-methoxyphenyl)piperazin-1-ium-1-carboxamide?
The IUPAC name of 1-(2-methoxyphenyl)piperazin-1-ium-1-carboxamide (CID 91388193) is 1-(2-methoxyphenyl)piperazin-1-ium-1-carboxamide.
What is the SMILES notation for 1-(2-methoxyphenyl)piperazin-1-ium-1-carboxamide?
The canonical SMILES for 1-(2-methoxyphenyl)piperazin-1-ium-1-carboxamide is COc1ccccc1[N+]1(C(N)=O)CCNCC1.
What is the InChIKey of 1-(2-methoxyphenyl)piperazin-1-ium-1-carboxamide?
The InChIKey is IHEDJVJUVSVUED-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17N3O2/c1-17-11-5-3-2-4-10(11)15(12(13)16)8-6-14-7-9-15/h2-5,14H,6-9H2,1H3,(H-,13,16)/p+1.
What are the key properties of 1-(2-methoxyphenyl)piperazin-1-ium-1-carboxamide?
1-(2-methoxyphenyl)piperazin-1-ium-1-carboxamide has a molecular weight of 236.30 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)piperazin-1-ium-1-carboxamide is sourced from PubChem (CID 91388193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).