2-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide

C19H32IN5 — CID 136925847

IUPAC2-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CCN1CCN(Cc2ccccc2)CC1)NCC.I
InChIInChI=1S/C19H31N5.HI/c1-3-10-21-19(20-4-2)22-11-12-23-13-15-24(16-14-23)17-18-8-6-5-7-9-18;/h3,5-9H,1,4,10-17H2,2H3,(H2,20,21,22);1H
InChIKeyOAZJVDGCVAISLD-UHFFFAOYSA-N
MW457.40 g/mol
LogP2.16
Rot. Bonds8

About 2-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide

2-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide (PubChem CID 136925847) has the molecular formula C19H32IN5 and a molecular weight of 457.40 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
PubChem CID136925847
Molecular FormulaC19H32IN5
Molecular Weight457.40 g/mol
Exact Mass457.17
IUPAC Name2-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CCN1CCN(Cc2ccccc2)CC1)NCC.I
InChIInChI=1S/C19H31N5.HI/c1-3-10-21-19(20-4-2)22-11-12-23-13-15-24(16-14-23)17-18-8-6-5-7-9-18;/h3,5-9H,1,4,10-17H2,2H3,(H2,20,21,22);1H
InChIKeyOAZJVDGCVAISLD-UHFFFAOYSA-N
XLogP2.16
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3-diethylguanidine;hydrobromide
CID 51127623
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111344133
N'-[2-(4-benzylpiperazin-1-yl)ethyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956186
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136921735
1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-prop-2-enylguanidine
CID 136926048
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110987259
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906736
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 111583037
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406856
N-[2-[[N'-[4-(4-benzylpiperazin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928231
3-[[N'-[4-(4-benzylpiperazin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111942216
1-[4-(4-benzylpiperazin-1-yl)butyl]-2-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111870678

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide (CID 136925847) is 2-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N/CCN1CCN(Cc2ccccc2)CC1)NCC.I.
What is the InChIKey of 2-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is OAZJVDGCVAISLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5.HI/c1-3-10-21-19(20-4-2)22-11-12-23-13-15-24(16-14-23)17-18-8-6-5-7-9-18;/h3,5-9H,1,4,10-17H2,2H3,(H2,20,21,22);1H.
What are the key properties of 2-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
2-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 457.40 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 136925847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).