1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide

C16H34IN5O — CID 110915259

IUPAC1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN1CCN(CCCCN/C(N)=N/CC2CCCO2)CC1.I
InChIInChI=1S/C16H33N5O.HI/c1-2-20-9-11-21(12-10-20)8-4-3-7-18-16(17)19-14-15-6-5-13-22-15;/h15H,2-14H2,1H3,(H3,17,18,19);1H
InChIKeyTZMPAIAWKDUTSN-UHFFFAOYSA-N
MW439.39 g/mol
LogP1.11
Rot. Bonds8

About 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110915259) has the molecular formula C16H34IN5O and a molecular weight of 439.39 g/mol. Its IUPAC name is 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID110915259
Molecular FormulaC16H34IN5O
Molecular Weight439.39 g/mol
Exact Mass439.18
IUPAC Name1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN1CCN(CCCCN/C(N)=N/CC2CCCO2)CC1.I
InChIInChI=1S/C16H33N5O.HI/c1-2-20-9-11-21(12-10-20)8-4-3-7-18-16(17)19-14-15-6-5-13-22-15;/h15H,2-14H2,1H3,(H3,17,18,19);1H
InChIKeyTZMPAIAWKDUTSN-UHFFFAOYSA-N
XLogP1.11
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 51.11
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'}

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Related Compounds

1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139082
1-ethyl-2-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111137598
N-[3-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 111752321
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136514
1-(3-morpholin-4-yl-3-oxopropyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119118044
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111136515
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138650
2-(3-morpholin-4-ylpropyl)-1-[2-(oxolan-2-yl)ethyl]guanidine
CID 111041853
1-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)guanidine
CID 110913905
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111465829
2-(cyclobutylmethyl)-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111091675
1-[3-(4-methoxyphenoxy)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 75419011

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 110915259) is 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is CCN1CCN(CCCCN/C(N)=N/CC2CCCO2)CC1.I.
What is the InChIKey of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is TZMPAIAWKDUTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O.HI/c1-2-20-9-11-21(12-10-20)8-4-3-7-18-16(17)19-14-15-6-5-13-22-15;/h15H,2-14H2,1H3,(H3,17,18,19);1H.
What are the key properties of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 439.39 g/mol, XLogP of 1.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110915259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).