1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

C19H33IN4OS — CID 111704359

IUPAC1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccsc1)NCCCN1CCCCCC1=O.I
InChIInChI=1S/C19H32N4OS.HI/c1-3-20-19(22-14-16(2)17-9-13-25-15-17)21-10-7-12-23-11-6-4-5-8-18(23)24;/h9,13,15-16H,3-8,10-12,14H2,1-2H3,(H2,20,21,22);1H
InChIKeyRRIDKHOHKMYSCQ-UHFFFAOYSA-N
MW492.47 g/mol
LogP3.82
Rot. Bonds8

About 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111704359) has the molecular formula C19H33IN4OS and a molecular weight of 492.47 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID111704359
Molecular FormulaC19H33IN4OS
Molecular Weight492.47 g/mol
Exact Mass492.14
IUPAC Name1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccsc1)NCCCN1CCCCCC1=O.I
InChIInChI=1S/C19H32N4OS.HI/c1-3-20-19(22-14-16(2)17-9-13-25-15-17)21-10-7-12-23-11-6-4-5-8-18(23)24;/h9,13,15-16H,3-8,10-12,14H2,1-2H3,(H2,20,21,22);1H
InChIKeyRRIDKHOHKMYSCQ-UHFFFAOYSA-N
XLogP3.82
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine
CID 111703512
1-ethyl-2-(2-methylpropyl)-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111179205
1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704596
2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147954
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326888
1-ethyl-2-(3-methyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147598
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348141
1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111284854
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012123
1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111292205
1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704387
1-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111148026

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111704359) is 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)c1ccsc1)NCCCN1CCCCCC1=O.I.
What is the InChIKey of 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is RRIDKHOHKMYSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4OS.HI/c1-3-20-19(22-14-16(2)17-9-13-25-15-17)21-10-7-12-23-11-6-4-5-8-18(23)24;/h9,13,15-16H,3-8,10-12,14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 492.47 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111704359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).