2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide

C17H30IN5 — CID 110925737

IUPAC2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
SMILESCCNC(=NCc1ccc(N2CCCCCC2)nc1)NCC.I
InChIInChI=1S/C17H29N5.HI/c1-3-18-17(19-4-2)21-14-15-9-10-16(20-13-15)22-11-7-5-6-8-12-22;/h9-10,13H,3-8,11-12,14H2,1-2H3,(H2,18,19,21);1H
InChIKeyAEGBZZUEAMHHKY-UHFFFAOYSA-N
MW431.37 g/mol
LogP3.15
Rot. Bonds5

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

2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide (PubChem CID 110925737) has the molecular formula C17H30IN5 and a molecular weight of 431.37 g/mol. Its IUPAC name is 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
PubChem CID110925737
Molecular FormulaC17H30IN5
Molecular Weight431.37 g/mol
Exact Mass431.15
IUPAC Name2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
SMILESCCNC(=NCc1ccc(N2CCCCCC2)nc1)NCC.I
InChIInChI=1S/C17H29N5.HI/c1-3-18-17(19-4-2)21-14-15-9-10-16(20-13-15)22-11-7-5-6-8-12-22;/h9-10,13H,3-8,11-12,14H2,1-2H3,(H2,18,19,21);1H
InChIKeyAEGBZZUEAMHHKY-UHFFFAOYSA-N
XLogP3.15
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 53.15
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-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-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-benzyl-3-ethylguanidine;hydroiodide
CID 110952121
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416884
2-[[N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365198
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111196985
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111946128
N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955079
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 109477041
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111894124
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111183940
1-ethyl-3-(5-methylhexan-2-yl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111204124

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide?
The IUPAC name of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide (CID 110925737) is 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide?
The canonical SMILES for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide is CCNC(=NCc1ccc(N2CCCCCC2)nc1)NCC.I.
What is the InChIKey of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide?
The InChIKey is AEGBZZUEAMHHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5.HI/c1-3-18-17(19-4-2)21-14-15-9-10-16(20-13-15)22-11-7-5-6-8-12-22;/h9-10,13H,3-8,11-12,14H2,1-2H3,(H2,18,19,21);1H.
What are the key properties of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide?
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide has a molecular weight of 431.37 g/mol, XLogP of 3.15, 5 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]-1,3-diethylguanidine;hydroiodide is sourced from PubChem (CID 110925737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).