2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3-diethylguanidine;hydrobromide

C18H32BrN5 — CID 51127623

IUPAC2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3-diethylguanidine;hydrobromide
SMILESBr.CCNC(=NCCN1CCN(Cc2ccccc2)CC1)NCC
InChIInChI=1S/C18H31N5.BrH/c1-3-19-18(20-4-2)21-10-11-22-12-14-23(15-13-22)16-17-8-6-5-7-9-17;/h5-9H,3-4,10-16H2,1-2H3,(H2,19,20,21);1H
InChIKeyDQVLSIKNLDENNW-UHFFFAOYSA-N
MW398.39 g/mol
LogP1.96
Rot. Bonds7

About 2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3-diethylguanidine;hydrobromide

2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3-diethylguanidine;hydrobromide (PubChem CID 51127623) has the molecular formula C18H32BrN5 and a molecular weight of 398.39 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3-diethylguanidine;hydrobromide.

Molecular Properties

Compound Name2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3-diethylguanidine;hydrobromide
PubChem CID51127623
Molecular FormulaC18H32BrN5
Molecular Weight398.39 g/mol
Exact Mass397.18
IUPAC Name2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3-diethylguanidine;hydrobromide
SMILESBr.CCNC(=NCCN1CCN(Cc2ccccc2)CC1)NCC
InChIInChI=1S/C18H31N5.BrH/c1-3-19-18(20-4-2)21-10-11-22-12-14-23(15-13-22)16-17-8-6-5-7-9-17;/h5-9H,3-4,10-16H2,1-2H3,(H2,19,20,21);1H
InChIKeyDQVLSIKNLDENNW-UHFFFAOYSA-N
XLogP1.96
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 51.96
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'}

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Related Compounds

2-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136925847
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111344133
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136921735
N'-[2-(4-benzylpiperazin-1-yl)ethyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956186
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
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
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019001
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110937550

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3-diethylguanidine;hydrobromide?
The IUPAC name of 2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3-diethylguanidine;hydrobromide (CID 51127623) is 2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3-diethylguanidine;hydrobromide.
What is the SMILES notation for 2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3-diethylguanidine;hydrobromide?
The canonical SMILES for 2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3-diethylguanidine;hydrobromide is Br.CCNC(=NCCN1CCN(Cc2ccccc2)CC1)NCC.
What is the InChIKey of 2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3-diethylguanidine;hydrobromide?
The InChIKey is DQVLSIKNLDENNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5.BrH/c1-3-19-18(20-4-2)21-10-11-22-12-14-23(15-13-22)16-17-8-6-5-7-9-17;/h5-9H,3-4,10-16H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3-diethylguanidine;hydrobromide?
2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3-diethylguanidine;hydrobromide has a molecular weight of 398.39 g/mol, XLogP of 1.96, 7 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]-1,3-diethylguanidine;hydrobromide is sourced from PubChem (CID 51127623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).