1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine

C13H28N4O — CID 110939744

IUPAC1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
SMILESC/N=C(\NCCOC)NCCN1CCCCCC1
InChIInChI=1S/C13H28N4O/c1-14-13(16-8-12-18-2)15-7-11-17-9-5-3-4-6-10-17/h3-12H2,1-2H3,(H2,14,15,16)
InChIKeyQAZWWLIXJMYGLT-UHFFFAOYSA-N
MW256.39 g/mol
LogP0.67
Rot. Bonds6

About 1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine

1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine (PubChem CID 110939744) has the molecular formula C13H28N4O and a molecular weight of 256.39 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
PubChem CID110939744
Molecular FormulaC13H28N4O
Molecular Weight256.39 g/mol
Exact Mass256.23
IUPAC Name1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
SMILESC/N=C(\NCCOC)NCCN1CCCCCC1
InChIInChI=1S/C13H28N4O/c1-14-13(16-8-12-18-2)15-7-11-17-9-5-3-4-6-10-17/h3-12H2,1-2H3,(H2,14,15,16)
InChIKeyQAZWWLIXJMYGLT-UHFFFAOYSA-N
XLogP0.67
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 50.67
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'}

Analyze 1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methoxyethyl)-2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]acetamide
CID 111415663
N-(2-methoxyethyl)-2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111415662
1-(2-methoxyethyl)-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 110939988
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111406533
1-ethyl-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415942
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 110976413
1-[2-(azepan-1-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235502
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416542
1-[2-(azepan-1-yl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111946168
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111277341
1-[3-(azepan-1-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111324730
1-(3-cyclopentyloxypropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111417031

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine?
The IUPAC name of 1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine (CID 110939744) is 1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine is C/N=C(\NCCOC)NCCN1CCCCCC1.
What is the InChIKey of 1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine?
The InChIKey is QAZWWLIXJMYGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O/c1-14-13(16-8-12-18-2)15-7-11-17-9-5-3-4-6-10-17/h3-12H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine?
1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine has a molecular weight of 256.39 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine is sourced from PubChem (CID 110939744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).