2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine

C19H33N5O — CID 111838187

IUPAC2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine
SMILESCCN/C(=N\CCCN1CCCCCC1)NCCOc1cccnc1
InChIInChI=1S/C19H33N5O/c1-2-21-19(23-12-16-25-18-9-7-10-20-17-18)22-11-8-15-24-13-5-3-4-6-14-24/h7,9-10,17H,2-6,8,11-16H2,1H3,(H2,21,22,23)
InChIKeyVFDJJSGKWMTDBH-UHFFFAOYSA-N
MW347.51 g/mol
LogP2.28
Rot. Bonds9

About 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine

2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine (PubChem CID 111838187) has the molecular formula C19H33N5O and a molecular weight of 347.51 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine
PubChem CID111838187
Molecular FormulaC19H33N5O
Molecular Weight347.51 g/mol
Exact Mass347.27
IUPAC Name2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine
SMILESCCN/C(=N\CCCN1CCCCCC1)NCCOc1cccnc1
InChIInChI=1S/C19H33N5O/c1-2-21-19(23-12-16-25-18-9-7-10-20-17-18)22-11-8-15-24-13-5-3-4-6-14-24/h7,9-10,17H,2-6,8,11-16H2,1H3,(H2,21,22,23)
InChIKeyVFDJJSGKWMTDBH-UHFFFAOYSA-N
XLogP2.28
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 52.28
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'}

Analyze 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine 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

1-ethyl-2-(2-morpholin-4-ylethyl)-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111835729
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111838631
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111277338
1-ethyl-2-(3-morpholin-4-ylpropyl)-3-(2-phenoxyethyl)guanidine
CID 110972471
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111838094
1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-(2-piperidin-1-ylethyl)guanidine
CID 111416345
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111840133
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111838749
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 110972329
1-ethyl-3-propan-2-yl-2-(2-pyridin-3-yloxyethyl)guanidine
CID 111834611
1-ethyl-3-(2-morpholin-4-ylethyl)-2-(3-phenoxypropyl)guanidine
CID 111187479
1-ethyl-3-propan-2-yl-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111834610

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine?
The IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine (CID 111838187) is 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine.
What is the SMILES notation for 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine?
The canonical SMILES for 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine is CCN/C(=N\CCCN1CCCCCC1)NCCOc1cccnc1.
What is the InChIKey of 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine?
The InChIKey is VFDJJSGKWMTDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O/c1-2-21-19(23-12-16-25-18-9-7-10-20-17-18)22-11-8-15-24-13-5-3-4-6-14-24/h7,9-10,17H,2-6,8,11-16H2,1H3,(H2,21,22,23).
What are the key properties of 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine?
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine has a molecular weight of 347.51 g/mol, XLogP of 2.28, 9 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-pyridin-3-yloxyethyl)guanidine is sourced from PubChem (CID 111838187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).