1-(2-ethoxyethyl)-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

C18H34IN7O — CID 111896016

IUPAC1-(2-ethoxyethyl)-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCN(c2ncccn2)CC1)NCCOCC.I
InChIInChI=1S/C18H33N7O.HI/c1-3-19-17(21-10-16-26-4-2)20-9-6-11-24-12-14-25(15-13-24)18-22-7-5-8-23-18;/h5,7-8H,3-4,6,9-16H2,1-2H3,(H2,19,20,21);1H
InChIKeyKVXFFTOLFOGHHA-UHFFFAOYSA-N
MW491.42 g/mol
LogP1.20
Rot. Bonds10

About 1-(2-ethoxyethyl)-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-(2-ethoxyethyl)-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111896016) has the molecular formula C18H34IN7O and a molecular weight of 491.42 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111896016
Molecular FormulaC18H34IN7O
Molecular Weight491.42 g/mol
Exact Mass491.19
IUPAC Name1-(2-ethoxyethyl)-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCN(c2ncccn2)CC1)NCCOCC.I
InChIInChI=1S/C18H33N7O.HI/c1-3-19-17(21-10-16-26-4-2)20-9-6-11-24-12-14-25(15-13-24)18-22-7-5-8-23-18;/h5,7-8H,3-4,6,9-16H2,1-2H3,(H2,19,20,21);1H
InChIKeyKVXFFTOLFOGHHA-UHFFFAOYSA-N
XLogP1.20
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ethyl-3-pentyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111129216
1-(2-ethoxyethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111896591
1-ethyl-3-(2-phenylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111135008
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111717863
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111396851
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111353439
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111209751
1-ethyl-3-prop-2-ynyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 136921962
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111347609
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111933247
1-ethyl-2-(3-indol-1-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111341061
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111194092

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-ethoxyethyl)-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111896016) is 1-(2-ethoxyethyl)-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethoxyethyl)-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-ethoxyethyl)-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCN(c2ncccn2)CC1)NCCOCC.I.
What is the InChIKey of 1-(2-ethoxyethyl)-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is KVXFFTOLFOGHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N7O.HI/c1-3-19-17(21-10-16-26-4-2)20-9-6-11-24-12-14-25(15-13-24)18-22-7-5-8-23-18;/h5,7-8H,3-4,6,9-16H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-(2-ethoxyethyl)-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
1-(2-ethoxyethyl)-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 491.42 g/mol, XLogP of 1.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111896016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).