1-(3-ethoxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C19H35IN6O — CID 111223638

IUPAC1-(3-ethoxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCN(C)CC2)nc1)NCCCOCC.I
InChIInChI=1S/C19H34N6O.HI/c1-4-20-19(21-9-6-14-26-5-2)23-16-17-7-8-18(22-15-17)25-12-10-24(3)11-13-25;/h7-8,15H,4-6,9-14,16H2,1-3H3,(H2,20,21,23);1H
InChIKeyXXBYZXHRZMSTTN-UHFFFAOYSA-N
MW490.43 g/mol
LogP1.93
Rot. Bonds9

About 1-(3-ethoxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

1-(3-ethoxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111223638) has the molecular formula C19H35IN6O and a molecular weight of 490.43 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111223638
Molecular FormulaC19H35IN6O
Molecular Weight490.43 g/mol
Exact Mass490.19
IUPAC Name1-(3-ethoxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCN(C)CC2)nc1)NCCCOCC.I
InChIInChI=1S/C19H34N6O.HI/c1-4-20-19(21-9-6-14-26-5-2)23-16-17-7-8-18(22-15-17)25-12-10-24(3)11-13-25;/h7-8,15H,4-6,9-14,16H2,1-3H3,(H2,20,21,23);1H
InChIKeyXXBYZXHRZMSTTN-UHFFFAOYSA-N
XLogP1.93
TPSA65.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 51.93
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'}

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Related Compounds

1-(3-butoxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111239897
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111946128
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111397242
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111393186
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111392808
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111718130
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111849897
2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111895790
1-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111222676
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111882570
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111236383
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine
CID 111693404

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111223638) is 1-(3-ethoxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCN(C)CC2)nc1)NCCCOCC.I.
What is the InChIKey of 1-(3-ethoxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is XXBYZXHRZMSTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6O.HI/c1-4-20-19(21-9-6-14-26-5-2)23-16-17-7-8-18(22-15-17)25-12-10-24(3)11-13-25;/h7-8,15H,4-6,9-14,16H2,1-3H3,(H2,20,21,23);1H.
What are the key properties of 1-(3-ethoxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 490.43 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111223638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).