1-[3-(azepan-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C16H33IN4O — CID 111139398

IUPAC1-[3-(azepan-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCCCCC1)NCC1CCCO1.I
InChIInChI=1S/C16H32N4O.HI/c1-17-16(19-14-15-8-6-13-21-15)18-9-7-12-20-10-4-2-3-5-11-20;/h15H,2-14H2,1H3,(H2,17,18,19);1H
InChIKeyAXLDWXOEMUXEDZ-UHFFFAOYSA-N
MW424.37 g/mol
LogP2.21
Rot. Bonds6

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

1-[3-(azepan-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111139398) has the molecular formula C16H33IN4O and a molecular weight of 424.37 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111139398
Molecular FormulaC16H33IN4O
Molecular Weight424.37 g/mol
Exact Mass424.17
IUPAC Name1-[3-(azepan-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCCCCC1)NCC1CCCO1.I
InChIInChI=1S/C16H32N4O.HI/c1-17-16(19-14-15-8-6-13-21-15)18-9-7-12-20-10-4-2-3-5-11-20;/h15H,2-14H2,1H3,(H2,17,18,19);1H
InChIKeyAXLDWXOEMUXEDZ-UHFFFAOYSA-N
XLogP2.21
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 52.21
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

2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136648
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111139567
3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111325073
2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine
CID 119145854
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111324994
3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111325074
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111139523
2-methyl-1-(oxolan-2-ylmethyl)-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111136571
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111139625
2-methyl-1-(4-methylsulfanylbutyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111627922
N-[2-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111138286
2-methyl-1-(2-methylsulfonylethyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111136665

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111139398) is 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCCN1CCCCCC1)NCC1CCCO1.I.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is AXLDWXOEMUXEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O.HI/c1-17-16(19-14-15-8-6-13-21-15)18-9-7-12-20-10-4-2-3-5-11-20;/h15H,2-14H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 424.37 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111139398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).