1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

C21H43N5O2 — CID 111644144

IUPAC1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCN1CCN(CCCCN/C(=N/C)NCCCOCC2CCOCC2)CC1
InChIInChI=1S/C21H43N5O2/c1-3-25-12-14-26(15-13-25)11-5-4-9-23-21(22-2)24-10-6-16-28-19-20-7-17-27-18-8-20/h20H,3-19H2,1-2H3,(H2,22,23,24)
InChIKeyIRXDAGHYSMKDSE-UHFFFAOYSA-N
MW397.61 g/mol
LogP1.40
Rot. Bonds12

About 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (PubChem CID 111644144) has the molecular formula C21H43N5O2 and a molecular weight of 397.61 g/mol. Its IUPAC name is 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
PubChem CID111644144
Molecular FormulaC21H43N5O2
Molecular Weight397.61 g/mol
Exact Mass397.34
IUPAC Name1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCN1CCN(CCCCN/C(=N/C)NCCCOCC2CCOCC2)CC1
InChIInChI=1S/C21H43N5O2/c1-3-25-12-14-26(15-13-25)11-5-4-9-23-21(22-2)24-10-6-16-28-19-20-7-17-27-18-8-20/h20H,3-19H2,1-2H3,(H2,22,23,24)
InChIKeyIRXDAGHYSMKDSE-UHFFFAOYSA-N
XLogP1.40
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.61
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647559
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644896
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine
CID 111392187
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648383
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645274
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642794
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644525
1-(3-ethoxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 111223356
1-(2-butoxyethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644024
1-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647028
1-(5-methoxypentyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643701
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642448

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (CID 111644144) is 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is CCN1CCN(CCCCN/C(=N/C)NCCCOCC2CCOCC2)CC1.
What is the InChIKey of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The InChIKey is IRXDAGHYSMKDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N5O2/c1-3-25-12-14-26(15-13-25)11-5-4-9-23-21(22-2)24-10-6-16-28-19-20-7-17-27-18-8-20/h20H,3-19H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine has a molecular weight of 397.61 g/mol, XLogP of 1.40, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111644144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).