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

C21H43N5O2 — CID 111642794

IUPAC1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCN1CCN(CC(C)CN/C(=N/C)NCCCOCC2CCOCC2)CC1
InChIInChI=1S/C21H43N5O2/c1-4-25-9-11-26(12-10-25)17-19(2)16-24-21(22-3)23-8-5-13-28-18-20-6-14-27-15-7-20/h19-20H,4-18H2,1-3H3,(H2,22,23,24)
InChIKeyBGZGRFBIQFAJPL-UHFFFAOYSA-N
MW397.61 g/mol
LogP1.26
Rot. Bonds11

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

1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (PubChem CID 111642794) has the molecular formula C21H43N5O2 and a molecular weight of 397.61 g/mol. Its IUPAC name is 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
PubChem CID111642794
Molecular FormulaC21H43N5O2
Molecular Weight397.61 g/mol
Exact Mass397.34
IUPAC Name1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCN1CCN(CC(C)CN/C(=N/C)NCCCOCC2CCOCC2)CC1
InChIInChI=1S/C21H43N5O2/c1-4-25-9-11-26(12-10-25)17-19(2)16-24-21(22-3)23-8-5-13-28-18-20-6-14-27-15-7-20/h19-20H,4-18H2,1-3H3,(H2,22,23,24)
InChIKeyBGZGRFBIQFAJPL-UHFFFAOYSA-N
XLogP1.26
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.61
LogP ≤ 51.26
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

2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644041
2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643191
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111390743
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644144
1-(3-ethoxypropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine
CID 111223155
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111391300
1-(4-ethoxybutyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine
CID 111944741
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644393
2-methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111840064
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647559
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine
CID 111392187
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642768

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (CID 111642794) is 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is CCN1CCN(CC(C)CN/C(=N/C)NCCCOCC2CCOCC2)CC1.
What is the InChIKey of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The InChIKey is BGZGRFBIQFAJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N5O2/c1-4-25-9-11-26(12-10-25)17-19(2)16-24-21(22-3)23-8-5-13-28-18-20-6-14-27-15-7-20/h19-20H,4-18H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine has a molecular weight of 397.61 g/mol, XLogP of 1.26, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111642794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).