2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide

C20H28IN5O — CID 111049173

IUPAC2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(N3CCCCCC3)nc2)cc1.I
InChIInChI=1S/C20H27N5O.HI/c1-26-18-9-7-17(8-10-18)24-20(21)23-15-16-6-11-19(22-14-16)25-12-4-2-3-5-13-25;/h6-11,14H,2-5,12-13,15H2,1H3,(H3,21,23,24);1H
InChIKeyMMZXSAYILOFFJA-UHFFFAOYSA-N
MW481.38 g/mol
LogP4.02
Rot. Bonds5

About 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide

2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111049173) has the molecular formula C20H28IN5O and a molecular weight of 481.38 g/mol. Its IUPAC name is 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
PubChem CID111049173
Molecular FormulaC20H28IN5O
Molecular Weight481.38 g/mol
Exact Mass481.13
IUPAC Name2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(N3CCCCCC3)nc2)cc1.I
InChIInChI=1S/C20H27N5O.HI/c1-26-18-9-7-17(8-10-18)24-20(21)23-15-16-6-11-19(22-14-16)25-12-4-2-3-5-13-25;/h6-11,14H,2-5,12-13,15H2,1H3,(H3,21,23,24);1H
InChIKeyMMZXSAYILOFFJA-UHFFFAOYSA-N
XLogP4.02
TPSA75.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide 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

2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111049174
1-(3-methoxyphenyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111048806
1-(4-methoxyphenyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041181
1-(4-methoxyphenyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041369
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butylguanidine
CID 111049192
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
1-(1-methoxypropan-2-yl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111048901
1-(4-methylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111048752
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111183940
1-cyclohexyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111048820
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(cyclobutylmethyl)guanidine
CID 111049228
N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111048899

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (CID 111049173) is 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/Cc2ccc(N3CCCCCC3)nc2)cc1.I.
What is the InChIKey of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is MMZXSAYILOFFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O.HI/c1-26-18-9-7-17(8-10-18)24-20(21)23-15-16-6-11-19(22-14-16)25-12-4-2-3-5-13-25;/h6-11,14H,2-5,12-13,15H2,1H3,(H3,21,23,24);1H.
What are the key properties of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 481.38 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111049173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).