1-(4-ethoxybutyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine

C18H39N5O — CID 111944741

IUPAC1-(4-ethoxybutyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine
SMILESCCOCCCCN/C(=N\C)NCC(C)CN1CCN(CC)CC1
InChIInChI=1S/C18H39N5O/c1-5-22-10-12-23(13-11-22)16-17(3)15-21-18(19-4)20-9-7-8-14-24-6-2/h17H,5-16H2,1-4H3,(H2,19,20,21)
InChIKeyGTHZTCOAVGHXDX-UHFFFAOYSA-N
MW341.54 g/mol
LogP1.24
Rot. Bonds11

About 1-(4-ethoxybutyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine

1-(4-ethoxybutyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine (PubChem CID 111944741) has the molecular formula C18H39N5O and a molecular weight of 341.54 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine
PubChem CID111944741
Molecular FormulaC18H39N5O
Molecular Weight341.54 g/mol
Exact Mass341.32
IUPAC Name1-(4-ethoxybutyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine
SMILESCCOCCCCN/C(=N\C)NCC(C)CN1CCN(CC)CC1
InChIInChI=1S/C18H39N5O/c1-5-22-10-12-23(13-11-22)16-17(3)15-21-18(19-4)20-9-7-8-14-24-6-2/h17H,5-16H2,1-4H3,(H2,19,20,21)
InChIKeyGTHZTCOAVGHXDX-UHFFFAOYSA-N
XLogP1.24
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.54
LogP ≤ 51.24
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

1-(3-ethoxypropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine
CID 111223155
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161790
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642794
1-(3-ethoxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 111223356
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111399365
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006459
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111390743
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002640
1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111247702
2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401004
1-(4-ethoxybutyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222873
1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111944840

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine?
The IUPAC name of 1-(4-ethoxybutyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine (CID 111944741) is 1-(4-ethoxybutyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine.
What is the SMILES notation for 1-(4-ethoxybutyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine?
The canonical SMILES for 1-(4-ethoxybutyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine is CCOCCCCN/C(=N\C)NCC(C)CN1CCN(CC)CC1.
What is the InChIKey of 1-(4-ethoxybutyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine?
The InChIKey is GTHZTCOAVGHXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N5O/c1-5-22-10-12-23(13-11-22)16-17(3)15-21-18(19-4)20-9-7-8-14-24-6-2/h17H,5-16H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-(4-ethoxybutyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine?
1-(4-ethoxybutyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine has a molecular weight of 341.54 g/mol, XLogP of 1.24, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine is sourced from PubChem (CID 111944741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).