1-(3-cyclohexyloxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine

C21H43N5O — CID 111398115

IUPAC1-(3-cyclohexyloxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
SMILESCCN1CCN(CCCCN/C(=N/C)NCCCOC2CCCCC2)CC1
InChIInChI=1S/C21H43N5O/c1-3-25-15-17-26(18-16-25)14-8-7-12-23-21(22-2)24-13-9-19-27-20-10-5-4-6-11-20/h20H,3-19H2,1-2H3,(H2,22,23,24)
InChIKeyQFCQKISQOGNQLI-UHFFFAOYSA-N
MW381.61 g/mol
LogP2.31
Rot. Bonds11

About 1-(3-cyclohexyloxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine

1-(3-cyclohexyloxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine (PubChem CID 111398115) has the molecular formula C21H43N5O and a molecular weight of 381.61 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
PubChem CID111398115
Molecular FormulaC21H43N5O
Molecular Weight381.61 g/mol
Exact Mass381.35
IUPAC Name1-(3-cyclohexyloxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
SMILESCCN1CCN(CCCCN/C(=N/C)NCCCOC2CCCCC2)CC1
InChIInChI=1S/C21H43N5O/c1-3-25-15-17-26(18-16-25)14-8-7-12-23-21(22-2)24-13-9-19-27-20-10-5-4-6-11-20/h20H,3-19H2,1-2H3,(H2,22,23,24)
InChIKeyQFCQKISQOGNQLI-UHFFFAOYSA-N
XLogP2.31
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.61
LogP ≤ 52.31
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-(2-cycloheptyloxyethyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 111576132
1-(3-cyclopentyloxypropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111417031
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-cyclohexyloxypropyl)-2-methylguanidine
CID 111398291
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111397307
1-[4-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111397521
1-(3-ethoxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 111223356
1-[4-(4-ethylpiperazin-1-yl)butyl]-3-hexyl-2-methylguanidine
CID 111160677
1-(3-cyclopentyloxypropyl)-3-(4-ethoxybutyl)-2-methylguanidine
CID 111946277
1-(3-cyclohexyloxypropyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111519108
1-(4-cycloheptyloxybutyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111768729
1-(3-cyclohexyloxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111262723
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111397330

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine (CID 111398115) is 1-(3-cyclohexyloxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine is CCN1CCN(CCCCN/C(=N/C)NCCCOC2CCCCC2)CC1.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine?
The InChIKey is QFCQKISQOGNQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N5O/c1-3-25-15-17-26(18-16-25)14-8-7-12-23-21(22-2)24-13-9-19-27-20-10-5-4-6-11-20/h20H,3-19H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(3-cyclohexyloxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine?
1-(3-cyclohexyloxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine has a molecular weight of 381.61 g/mol, XLogP of 2.31, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine is sourced from PubChem (CID 111398115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).