2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl-methanidylazanium

C13H20ClN3 — CID 20756629

IUPAC2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl-methanidylazanium
SMILES[CH2-][NH2+]CCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C13H20ClN3/c1-15-5-6-16-7-9-17(10-8-16)13-4-2-3-12(14)11-13/h2-4,11H,1,5-10,15H2
InChIKeyOAVVHKSWNXASEZ-UHFFFAOYSA-N
MW253.78 g/mol
LogP0.82
Rot. Bonds4

About 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl-methanidylazanium

2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl-methanidylazanium (PubChem CID 20756629) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl-methanidylazanium.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl-methanidylazanium
PubChem CID20756629
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl-methanidylazanium
SMILES[CH2-][NH2+]CCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C13H20ClN3/c1-15-5-6-16-7-9-17(10-8-16)13-4-2-3-12(14)11-13/h2-4,11H,1,5-10,15H2
InChIKeyOAVVHKSWNXASEZ-UHFFFAOYSA-N
XLogP0.82
TPSA23.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-chlorophenyl)piperazin-1-yl]propanenitrile
CID 12726738
1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-one
CID 60649957
2-[4-(3-chlorophenyl)piperazin-1-yl]acetohydrazide
CID 12578869
5-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpentan-1-amine
CID 62424615
2-[4-(3-chlorophenyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 78787390
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]pyrimidine
CID 171909306
1-(3-chlorophenyl)-4-[(4-fluorophenyl)methyl]piperazine
CID 763195
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 39357220
4-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanethioamide
CID 65247125
1-(3-chlorophenyl)azonane
CID 145391535
phenyl 2-[4-(3-chlorophenyl)piperazin-1-yl]ethanesulfonate
CID 8529702
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-chlorophenyl)piperazine
CID 51326192

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl-methanidylazanium?
The IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl-methanidylazanium (CID 20756629) is 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl-methanidylazanium.
What is the SMILES notation for 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl-methanidylazanium?
The canonical SMILES for 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl-methanidylazanium is [CH2-][NH2+]CCN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl-methanidylazanium?
The InChIKey is OAVVHKSWNXASEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-15-5-6-16-7-9-17(10-8-16)13-4-2-3-12(14)11-13/h2-4,11H,1,5-10,15H2.
What are the key properties of 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl-methanidylazanium?
2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl-methanidylazanium has a molecular weight of 253.78 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl-methanidylazanium is sourced from PubChem (CID 20756629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).