1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C19H39IN4O2 — CID 111644525

IUPAC1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCOCC1)NCCN1CCCCCC1.I
InChIInChI=1S/C19H38N4O2.HI/c1-20-19(22-10-13-23-11-4-2-3-5-12-23)21-9-6-14-25-17-18-7-15-24-16-8-18;/h18H,2-17H2,1H3,(H2,20,21,22);1H
InChIKeyURKUZACPJLPBOY-UHFFFAOYSA-N
MW482.45 g/mol
LogP2.48
Rot. Bonds9

About 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111644525) has the molecular formula C19H39IN4O2 and a molecular weight of 482.45 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111644525
Molecular FormulaC19H39IN4O2
Molecular Weight482.45 g/mol
Exact Mass482.21
IUPAC Name1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCOCC1)NCCN1CCCCCC1.I
InChIInChI=1S/C19H38N4O2.HI/c1-20-19(22-10-13-23-11-4-2-3-5-12-23)21-9-6-14-25-17-18-7-15-24-16-8-18;/h18H,2-17H2,1H3,(H2,20,21,22);1H
InChIKeyURKUZACPJLPBOY-UHFFFAOYSA-N
XLogP2.48
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.45
LogP ≤ 52.48
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-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111392760
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644896
2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643191
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644041
2-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643332
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644144
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648383
1-(cyclooctylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642760
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644159
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111392917
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111643241
1-(3-cyclopentylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642003

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111644525) is 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCOCC1)NCCN1CCCCCC1.I.
What is the InChIKey of 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is URKUZACPJLPBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4O2.HI/c1-20-19(22-10-13-23-11-4-2-3-5-12-23)21-9-6-14-25-17-18-7-15-24-16-8-18;/h18H,2-17H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 482.45 g/mol, XLogP of 2.48, 9 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-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111644525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).