2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-benzyl-3-ethylguanidine;hydroiodide

C22H32IN5 — CID 110952121

IUPAC2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-benzyl-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCCCCC2)nc1)NCc1ccccc1.I
InChIInChI=1S/C22H31N5.HI/c1-2-23-22(25-16-19-10-6-5-7-11-19)26-18-20-12-13-21(24-17-20)27-14-8-3-4-9-15-27;/h5-7,10-13,17H,2-4,8-9,14-16,18H2,1H3,(H2,23,25,26);1H
InChIKeyYNPHBLUYVWDAIA-UHFFFAOYSA-N
MW493.44 g/mol
LogP4.34
Rot. Bonds6

About 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-benzyl-3-ethylguanidine;hydroiodide

2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-benzyl-3-ethylguanidine;hydroiodide (PubChem CID 110952121) has the molecular formula C22H32IN5 and a molecular weight of 493.44 g/mol. Its IUPAC name is 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-benzyl-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-benzyl-3-ethylguanidine;hydroiodide
PubChem CID110952121
Molecular FormulaC22H32IN5
Molecular Weight493.44 g/mol
Exact Mass493.17
IUPAC Name2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-benzyl-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCCCCC2)nc1)NCc1ccccc1.I
InChIInChI=1S/C22H31N5.HI/c1-2-23-22(25-16-19-10-6-5-7-11-19)26-18-20-12-13-21(24-17-20)27-14-8-3-4-9-15-27;/h5-7,10-13,17H,2-4,8-9,14-16,18H2,1H3,(H2,23,25,26);1H
InChIKeyYNPHBLUYVWDAIA-UHFFFAOYSA-N
XLogP4.34
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110925737
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111183940
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine
CID 111265923
1-ethyl-3-[(3-methoxyphenyl)methyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111250858
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111852020
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111217326
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110964184
1-ethyl-3-propan-2-yl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111127196
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-benzyl-3-ethylguanidine
CID 111546151
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416884
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111894124
1-ethyl-3-(2-phenylsulfanylethyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111373193

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-benzyl-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-benzyl-3-ethylguanidine;hydroiodide (CID 110952121) is 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-benzyl-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-benzyl-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-benzyl-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCCCC2)nc1)NCc1ccccc1.I.
What is the InChIKey of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-benzyl-3-ethylguanidine;hydroiodide?
The InChIKey is YNPHBLUYVWDAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5.HI/c1-2-23-22(25-16-19-10-6-5-7-11-19)26-18-20-12-13-21(24-17-20)27-14-8-3-4-9-15-27;/h5-7,10-13,17H,2-4,8-9,14-16,18H2,1H3,(H2,23,25,26);1H.
What are the key properties of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-benzyl-3-ethylguanidine;hydroiodide?
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-benzyl-3-ethylguanidine;hydroiodide has a molecular weight of 493.44 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-benzyl-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 110952121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).