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

C18H38IN5O — CID 111188192

IUPAC2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCCCC1)NCCN1CCOCC1.I
InChIInChI=1S/C18H37N5O.HI/c1-2-19-18(21-9-13-23-14-16-24-17-15-23)20-8-7-12-22-10-5-3-4-6-11-22;/h2-17H2,1H3,(H2,19,20,21);1H
InChIKeyYTRCMAGQSKHWMK-UHFFFAOYSA-N
MW467.44 g/mol
LogP1.76
Rot. Bonds8

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

2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (PubChem CID 111188192) has the molecular formula C18H38IN5O and a molecular weight of 467.44 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
PubChem CID111188192
Molecular FormulaC18H38IN5O
Molecular Weight467.44 g/mol
Exact Mass467.21
IUPAC Name2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCCCC1)NCCN1CCOCC1.I
InChIInChI=1S/C18H37N5O.HI/c1-2-19-18(21-9-13-23-14-16-24-17-15-23)20-8-7-12-22-10-5-3-4-6-11-22;/h2-17H2,1H3,(H2,19,20,21);1H
InChIKeyYTRCMAGQSKHWMK-UHFFFAOYSA-N
XLogP1.76
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 51.76
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-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971730
1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187649
2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide
CID 111149811
1-ethyl-2-(3-morpholin-4-ylpropyl)-3-prop-2-ynylguanidine
CID 136925418
1-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187646
1-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111840470
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417114
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111324775
1-[2-(azepan-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111057007
1-ethyl-3-(2-methoxyethyl)-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 110939993
1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188128
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111325143

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (CID 111188192) is 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCCN1CCCCCC1)NCCN1CCOCC1.I.
What is the InChIKey of 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The InChIKey is YTRCMAGQSKHWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5O.HI/c1-2-19-18(21-9-13-23-14-16-24-17-15-23)20-8-7-12-22-10-5-3-4-6-11-22;/h2-17H2,1H3,(H2,19,20,21);1H.
What are the key properties of 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide has a molecular weight of 467.44 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111188192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).