1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide

C17H33IN4O2 — CID 111137950

IUPAC1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)NCCCN1CCCCCC1=O.I
InChIInChI=1S/C17H32N4O2.HI/c1-2-18-17(20-14-15-8-6-13-23-15)19-10-7-12-21-11-5-3-4-9-16(21)22;/h15H,2-14H2,1H3,(H2,18,19,20);1H
InChIKeyFMWIOALBXMEIJP-UHFFFAOYSA-N
MW452.38 g/mol
LogP2.13
Rot. Bonds7

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

1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111137950) has the molecular formula C17H33IN4O2 and a molecular weight of 452.38 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111137950
Molecular FormulaC17H33IN4O2
Molecular Weight452.38 g/mol
Exact Mass452.16
IUPAC Name1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)NCCCN1CCCCCC1=O.I
InChIInChI=1S/C17H32N4O2.HI/c1-2-18-17(20-14-15-8-6-13-23-15)19-10-7-12-21-11-5-3-4-9-16(21)22;/h15H,2-14H2,1H3,(H2,18,19,20);1H
InChIKeyFMWIOALBXMEIJP-UHFFFAOYSA-N
XLogP2.13
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 52.13
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-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111348267
1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111650903
1-ethyl-2-(oxolan-2-ylmethyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
CID 111137723
1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111766396
1-ethyl-2-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111137598
1-ethyl-2-(2-methylpropyl)-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111179205
1-ethyl-2-[(4-methylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146447
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136514
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139082
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111136515
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111315865
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348025

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111137950) is 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\CC1CCCO1)NCCCN1CCCCCC1=O.I.
What is the InChIKey of 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is FMWIOALBXMEIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O2.HI/c1-2-18-17(20-14-15-8-6-13-23-15)19-10-7-12-21-11-5-3-4-9-16(21)22;/h15H,2-14H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 452.38 g/mol, XLogP of 2.13, 7 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-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111137950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).