1-[2-(azepan-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C16H34IN5O — CID 111057007

IUPAC1-[2-(azepan-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCCN1CCOCC1)NCCN1CCCCCC1
InChIInChI=1S/C16H33N5O.HI/c17-16(18-6-5-10-21-12-14-22-15-13-21)19-7-11-20-8-3-1-2-4-9-20;/h1-15H2,(H3,17,18,19);1H
InChIKeyDBOPRUQNOYISGQ-UHFFFAOYSA-N
MW439.39 g/mol
LogP1.11
Rot. Bonds7

About 1-[2-(azepan-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

1-[2-(azepan-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111057007) has the molecular formula C16H34IN5O and a molecular weight of 439.39 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111057007
Molecular FormulaC16H34IN5O
Molecular Weight439.39 g/mol
Exact Mass439.18
IUPAC Name1-[2-(azepan-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCCN1CCOCC1)NCCN1CCCCCC1
InChIInChI=1S/C16H33N5O.HI/c17-16(18-6-5-10-21-12-14-22-15-13-21)19-7-11-20-8-3-1-2-4-9-20;/h1-15H2,(H3,17,18,19);1H
InChIKeyDBOPRUQNOYISGQ-UHFFFAOYSA-N
XLogP1.11
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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

1,2-bis(2-morpholin-4-ylethyl)guanidine
CID 141003386
1-[2-(4-methylpiperidin-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111056682
1-[2-(3-methylpiperidin-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 111056854
1-(3-cyclopentylpropyl)-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111062761
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188192
2-[3-(3-methylpiperidin-1-yl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111056935
1-[2-[ethyl(propyl)amino]ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111600589
1-(4-methylpentyl)-2-(3-morpholin-4-ylpropyl)guanidine
CID 111054905
1-(4-morpholin-4-ylbutyl)-2-propylguanidine;hydroiodide
CID 111059844
1-[2-(azepan-1-yl)ethyl]-2-hexylguanidine
CID 111057000
2-(3-morpholin-4-ylpropyl)-1-[2-(oxolan-2-yl)ethyl]guanidine
CID 111041853
1-[2-[cyclopentyl(methyl)amino]ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111804104

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(azepan-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111057007) is 1-[2-(azepan-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(azepan-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(azepan-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is I.N/C(=N\CCCN1CCOCC1)NCCN1CCCCCC1.
What is the InChIKey of 1-[2-(azepan-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is DBOPRUQNOYISGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O.HI/c17-16(18-6-5-10-21-12-14-22-15-13-21)19-7-11-20-8-3-1-2-4-9-20;/h1-15H2,(H3,17,18,19);1H.
What are the key properties of 1-[2-(azepan-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-[2-(azepan-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 439.39 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111057007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).