1-(2-cycloheptyloxyethyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide

C21H44IN5O — CID 111576132

IUPAC1-(2-cycloheptyloxyethyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCN(CCCCN/C(=N\C)NCCOC2CCCCCC2)CC1.I
InChIInChI=1S/C21H43N5O.HI/c1-3-25-15-17-26(18-16-25)14-9-8-12-23-21(22-2)24-13-19-27-20-10-6-4-5-7-11-20;/h20H,3-19H2,1-2H3,(H2,22,23,24);1H
InChIKeyCCXVPVORYRLOBQ-UHFFFAOYSA-N
MW509.52 g/mol
LogP2.93
Rot. Bonds10

About 1-(2-cycloheptyloxyethyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide

1-(2-cycloheptyloxyethyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide (PubChem CID 111576132) has the molecular formula C21H44IN5O and a molecular weight of 509.52 g/mol. Its IUPAC name is 1-(2-cycloheptyloxyethyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-cycloheptyloxyethyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
PubChem CID111576132
Molecular FormulaC21H44IN5O
Molecular Weight509.52 g/mol
Exact Mass509.26
IUPAC Name1-(2-cycloheptyloxyethyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCN(CCCCN/C(=N\C)NCCOC2CCCCCC2)CC1.I
InChIInChI=1S/C21H43N5O.HI/c1-3-25-15-17-26(18-16-25)14-9-8-12-23-21(22-2)24-13-19-27-20-10-6-4-5-7-11-20;/h20H,3-19H2,1-2H3,(H2,22,23,24);1H
InChIKeyCCXVPVORYRLOBQ-UHFFFAOYSA-N
XLogP2.93
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 52.93
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(2-cycloheptyloxyethyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-cyclohexyloxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
CID 111398115
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111397307
1-(3-ethoxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 111223356
1-[4-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111397521
1-(3-cyclopentyloxypropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111417031
1-(2-cycloheptyloxyethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111576356
1-[4-(4-ethylpiperazin-1-yl)butyl]-3-hexyl-2-methylguanidine
CID 111160677
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-cyclohexyloxypropyl)-2-methylguanidine
CID 111398291
1-(2-cycloheptyloxyethyl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111575416
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexyl)guanidine
CID 111580194
1-(3-cyclohexyloxypropyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111519108
1-(4-cyclohexylbutan-2-yl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 109482604

Frequently Asked Questions

What is the IUPAC name of 1-(2-cycloheptyloxyethyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-cycloheptyloxyethyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide (CID 111576132) is 1-(2-cycloheptyloxyethyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-cycloheptyloxyethyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-cycloheptyloxyethyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide is CCN1CCN(CCCCN/C(=N\C)NCCOC2CCCCCC2)CC1.I.
What is the InChIKey of 1-(2-cycloheptyloxyethyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide?
The InChIKey is CCXVPVORYRLOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N5O.HI/c1-3-25-15-17-26(18-16-25)14-9-8-12-23-21(22-2)24-13-19-27-20-10-6-4-5-7-11-20;/h20H,3-19H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-(2-cycloheptyloxyethyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide?
1-(2-cycloheptyloxyethyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide has a molecular weight of 509.52 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cycloheptyloxyethyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111576132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).