1-[3-(azepan-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide

C21H32IN5 — CID 111324409

IUPAC1-[3-(azepan-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCN1CCCCCC1)NCc1cccc2cccnc12.I
InChIInChI=1S/C21H31N5.HI/c1-22-21(24-13-8-16-26-14-4-2-3-5-15-26)25-17-19-10-6-9-18-11-7-12-23-20(18)19;/h6-7,9-12H,2-5,8,13-17H2,1H3,(H2,22,24,25);1H
InChIKeyCWLWZXOXSCODBT-UHFFFAOYSA-N
MW481.43 g/mol
LogP3.78
Rot. Bonds6

About 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide

1-[3-(azepan-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide (PubChem CID 111324409) has the molecular formula C21H32IN5 and a molecular weight of 481.43 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
PubChem CID111324409
Molecular FormulaC21H32IN5
Molecular Weight481.43 g/mol
Exact Mass481.17
IUPAC Name1-[3-(azepan-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCN1CCCCCC1)NCc1cccc2cccnc12.I
InChIInChI=1S/C21H31N5.HI/c1-22-21(24-13-8-16-26-14-4-2-3-5-15-26)25-17-19-10-6-9-18-11-7-12-23-20(18)19;/h6-7,9-12H,2-5,8,13-17H2,1H3,(H2,22,24,25);1H
InChIKeyCWLWZXOXSCODBT-UHFFFAOYSA-N
XLogP3.78
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 53.78
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-indol-1-ylpropyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine
CID 111341753
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine
CID 111278023
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111692539
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine
CID 111692540
1-[3-(azepan-1-yl)propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111325194
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111401842
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111417253
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111325117
1-[3-(azepan-1-yl)propyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111325304
1-amino-2-methyl-3-(quinolin-8-ylmethyl)guanidine
CID 116510984
1-[3-(azepan-1-yl)propyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 111324506
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111324778

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide (CID 111324409) is 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide is C/N=C(\NCCCN1CCCCCC1)NCc1cccc2cccnc12.I.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide?
The InChIKey is CWLWZXOXSCODBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5.HI/c1-22-21(24-13-8-16-26-14-4-2-3-5-15-26)25-17-19-10-6-9-18-11-7-12-23-20(18)19;/h6-7,9-12H,2-5,8,13-17H2,1H3,(H2,22,24,25);1H.
What are the key properties of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide?
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide has a molecular weight of 481.43 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111324409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).