1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine

C17H35N5O2 — CID 111943963

IUPAC1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
SMILESCCN/C(=N\CCCCOCC)NCCN1CCN(C(C)=O)CC1
InChIInChI=1S/C17H35N5O2/c1-4-18-17(19-8-6-7-15-24-5-2)20-9-10-21-11-13-22(14-12-21)16(3)23/h4-15H2,1-3H3,(H2,18,19,20)
InChIKeyWQMQAKMSXHKHIU-UHFFFAOYSA-N
MW341.50 g/mol
LogP0.52
Rot. Bonds10

About 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine

1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine (PubChem CID 111943963) has the molecular formula C17H35N5O2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
PubChem CID111943963
Molecular FormulaC17H35N5O2
Molecular Weight341.50 g/mol
Exact Mass341.28
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
SMILESCCN/C(=N\CCCCOCC)NCCN1CCN(C(C)=O)CC1
InChIInChI=1S/C17H35N5O2/c1-4-18-17(19-8-6-7-15-24-5-2)20-9-10-21-11-13-22(14-12-21)16(3)23/h4-15H2,1-3H3,(H2,18,19,20)
InChIKeyWQMQAKMSXHKHIU-UHFFFAOYSA-N
XLogP0.52
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-(4-ethoxybutyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111945649
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111390640
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111386580
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(3-cyclopentylpropyl)-3-ethylguanidine
CID 111946411
tert-butyl N-[3-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate
CID 111886269
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(3-cyclohexylpropyl)-3-ethylguanidine
CID 111947275
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971730
tert-butyl 4-[3-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111944010
N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111943872
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 110977400
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188316
tert-butyl 4-[3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate
CID 111894839

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine (CID 111943963) is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine is CCN/C(=N\CCCCOCC)NCCN1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine?
The InChIKey is WQMQAKMSXHKHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O2/c1-4-18-17(19-8-6-7-15-24-5-2)20-9-10-21-11-13-22(14-12-21)16(3)23/h4-15H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine?
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine has a molecular weight of 341.50 g/mol, XLogP of 0.52, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine is sourced from PubChem (CID 111943963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).