1-(2-cycloheptyloxyethyl)-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

C23H41IN6O — CID 111576404

IUPAC1-(2-cycloheptyloxyethyl)-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCN(c2ccc(CN/C(=N\C)NCCOC3CCCCCC3)cn2)CC1.I
InChIInChI=1S/C23H40N6O.HI/c1-3-28-13-15-29(16-14-28)22-11-10-20(18-26-22)19-27-23(24-2)25-12-17-30-21-8-6-4-5-7-9-21;/h10-11,18,21H,3-9,12-17,19H2,1-2H3,(H2,24,25,27);1H
InChIKeyWQXRKAWNRTUIJJ-UHFFFAOYSA-N
MW544.53 g/mol
LogP3.25
Rot. Bonds8

About 1-(2-cycloheptyloxyethyl)-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

1-(2-cycloheptyloxyethyl)-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111576404) has the molecular formula C23H41IN6O and a molecular weight of 544.53 g/mol. Its IUPAC name is 1-(2-cycloheptyloxyethyl)-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-cycloheptyloxyethyl)-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111576404
Molecular FormulaC23H41IN6O
Molecular Weight544.53 g/mol
Exact Mass544.24
IUPAC Name1-(2-cycloheptyloxyethyl)-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCN(c2ccc(CN/C(=N\C)NCCOC3CCCCCC3)cn2)CC1.I
InChIInChI=1S/C23H40N6O.HI/c1-3-28-13-15-29(16-14-28)22-11-10-20(18-26-22)19-27-23(24-2)25-12-17-30-21-8-6-4-5-7-9-21;/h10-11,18,21H,3-9,12-17,19H2,1-2H3,(H2,24,25,27);1H
InChIKeyWQXRKAWNRTUIJJ-UHFFFAOYSA-N
XLogP3.25
TPSA65.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.53
LogP ≤ 53.25
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(2-cycloheptyloxyethyl)-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide with MolForge

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Launch Full Analysis

Related Compounds

1-(2-cycloheptyloxyethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111576082
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine
CID 111568819
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232712
1-[2-(3,5-dimethylphenyl)ethyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111649649
1-(3-ethoxy-4-methylpentyl)-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111718783
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111321045
4-ethoxy-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide
CID 111958709
1-(2-cycloheptyloxyethyl)-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111575715
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111946126
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000568
1-(3-cyclopentylpropyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111946529
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259372

Frequently Asked Questions

What is the IUPAC name of 1-(2-cycloheptyloxyethyl)-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-cycloheptyloxyethyl)-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (CID 111576404) is 1-(2-cycloheptyloxyethyl)-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-cycloheptyloxyethyl)-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-cycloheptyloxyethyl)-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is CCN1CCN(c2ccc(CN/C(=N\C)NCCOC3CCCCCC3)cn2)CC1.I.
What is the InChIKey of 1-(2-cycloheptyloxyethyl)-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is WQXRKAWNRTUIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O.HI/c1-3-28-13-15-29(16-14-28)22-11-10-20(18-26-22)19-27-23(24-2)25-12-17-30-21-8-6-4-5-7-9-21;/h10-11,18,21H,3-9,12-17,19H2,1-2H3,(H2,24,25,27);1H.
What are the key properties of 1-(2-cycloheptyloxyethyl)-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
1-(2-cycloheptyloxyethyl)-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 544.53 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cycloheptyloxyethyl)-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111576404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).