1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide

C24H43IN6O — CID 111397395

IUPAC1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(N2CCN(CC)CC2)c1)NCCCOC1CCCCC1.I
InChIInChI=1S/C24H42N6O.HI/c1-3-25-24(27-12-8-18-31-22-9-6-5-7-10-22)28-20-21-11-13-26-23(19-21)30-16-14-29(4-2)15-17-30;/h11,13,19,22H,3-10,12,14-18,20H2,1-2H3,(H2,25,27,28);1H
InChIKeyFFKRHYBESUCEDH-UHFFFAOYSA-N
MW558.55 g/mol
LogP3.64
Rot. Bonds10

About 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide

1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111397395) has the molecular formula C24H43IN6O and a molecular weight of 558.55 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111397395
Molecular FormulaC24H43IN6O
Molecular Weight558.55 g/mol
Exact Mass558.25
IUPAC Name1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(N2CCN(CC)CC2)c1)NCCCOC1CCCCC1.I
InChIInChI=1S/C24H42N6O.HI/c1-3-25-24(27-12-8-18-31-22-9-6-5-7-10-22)28-20-21-11-13-26-23(19-21)30-16-14-29(4-2)15-17-30;/h11,13,19,22H,3-10,12,14-18,20H2,1-2H3,(H2,25,27,28);1H
InChIKeyFFKRHYBESUCEDH-UHFFFAOYSA-N
XLogP3.64
TPSA65.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.55
LogP ≤ 53.64
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-(3-cyclohexyloxypropyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide with MolForge

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Related Compounds

1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-hexylguanidine
CID 111161809
1-(3-ethoxypropyl)-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111223647
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111397242
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394222
1-ethyl-3-pentyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111128304
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111393133
1-ethyl-3-(2-methoxyethyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110942557
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372931
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111387229
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409728
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-prop-2-ynylguanidine
CID 111848945
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111189806

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide (CID 111397395) is 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(N2CCN(CC)CC2)c1)NCCCOC1CCCCC1.I.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is FFKRHYBESUCEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6O.HI/c1-3-25-24(27-12-8-18-31-22-9-6-5-7-10-22)28-20-21-11-13-26-23(19-21)30-16-14-29(4-2)15-17-30;/h11,13,19,22H,3-10,12,14-18,20H2,1-2H3,(H2,25,27,28);1H.
What are the key properties of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 558.55 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111397395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).