2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-prop-2-ynylguanidine

C20H31N5 — CID 136921735

IUPAC2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CCCN1CCN(Cc2ccccc2)CC1)NCC
InChIInChI=1S/C20H31N5/c1-3-11-22-20(21-4-2)23-12-8-13-24-14-16-25(17-15-24)18-19-9-6-5-7-10-19/h1,5-7,9-10H,4,8,11-18H2,2H3,(H2,21,22,23)
InChIKeyJRGVBMYEBRQUQS-UHFFFAOYSA-N
MW341.50 g/mol
LogP1.38
Rot. Bonds8

About 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-prop-2-ynylguanidine

2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-prop-2-ynylguanidine (PubChem CID 136921735) has the molecular formula C20H31N5 and a molecular weight of 341.50 g/mol. Its IUPAC name is 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-prop-2-ynylguanidine
PubChem CID136921735
Molecular FormulaC20H31N5
Molecular Weight341.50 g/mol
Exact Mass341.26
IUPAC Name2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CCCN1CCN(Cc2ccccc2)CC1)NCC
InChIInChI=1S/C20H31N5/c1-3-11-22-20(21-4-2)23-12-8-13-24-14-16-25(17-15-24)18-19-9-6-5-7-10-19/h1,5-7,9-10H,4,8,11-18H2,2H3,(H2,21,22,23)
InChIKeyJRGVBMYEBRQUQS-UHFFFAOYSA-N
XLogP1.38
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-[[N'-[4-(4-benzylpiperazin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928231
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906736
1-ethyl-2-(3-morpholin-4-ylpropyl)-3-prop-2-ynylguanidine
CID 136925418
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019001
3-[[N'-[4-(4-benzylpiperazin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111942216
2-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136925847
1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136920988
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236226
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406856
4-benzyl-N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]piperazine-1-carboximidamide
CID 110959693

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-prop-2-ynylguanidine?
The IUPAC name of 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-prop-2-ynylguanidine (CID 136921735) is 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-prop-2-ynylguanidine.
What is the SMILES notation for 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-prop-2-ynylguanidine?
The canonical SMILES for 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-prop-2-ynylguanidine is C#CCN/C(=N/CCCN1CCN(Cc2ccccc2)CC1)NCC.
What is the InChIKey of 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-prop-2-ynylguanidine?
The InChIKey is JRGVBMYEBRQUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5/c1-3-11-22-20(21-4-2)23-12-8-13-24-14-16-25(17-15-24)18-19-9-6-5-7-10-19/h1,5-7,9-10H,4,8,11-18H2,2H3,(H2,21,22,23).
What are the key properties of 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-prop-2-ynylguanidine?
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-prop-2-ynylguanidine has a molecular weight of 341.50 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-prop-2-ynylguanidine is sourced from PubChem (CID 136921735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).