1-[3-(azepan-1-yl)propyl]-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide

C19H40IN5 — CID 111838196

IUPAC1-[3-(azepan-1-yl)propyl]-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCCCCC1)NCCN(C)C1CCCC1.I
InChIInChI=1S/C19H39N5.HI/c1-20-19(22-13-17-23(2)18-10-5-6-11-18)21-12-9-16-24-14-7-3-4-8-15-24;/h18H,3-17H2,1-2H3,(H2,20,21,22);1H
InChIKeyMIZKOLWBRQDNEY-UHFFFAOYSA-N
MW465.47 g/mol
LogP2.91
Rot. Bonds8

About 1-[3-(azepan-1-yl)propyl]-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide

1-[3-(azepan-1-yl)propyl]-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111838196) has the molecular formula C19H40IN5 and a molecular weight of 465.47 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
PubChem CID111838196
Molecular FormulaC19H40IN5
Molecular Weight465.47 g/mol
Exact Mass465.23
IUPAC Name1-[3-(azepan-1-yl)propyl]-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCCCCC1)NCCN(C)C1CCCC1.I
InChIInChI=1S/C19H39N5.HI/c1-20-19(22-13-17-23(2)18-10-5-6-11-18)21-12-9-16-24-14-7-3-4-8-15-24;/h18H,3-17H2,1-2H3,(H2,20,21,22);1H
InChIKeyMIZKOLWBRQDNEY-UHFFFAOYSA-N
XLogP2.91
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 52.91
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-(azepan-1-yl)propyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111325263
1-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111838104
1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227628
N-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 111324449
1-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111835974
1-cyclohexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 110957463
1-[3-[cyclohexyl(methyl)amino]propyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111651945
2-methyl-1-pentyl-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111129806
1-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705594
1-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408046
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111784975
1-[3-[cyclohexyl(methyl)amino]propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111606650

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide (CID 111838196) is 1-[3-(azepan-1-yl)propyl]-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCCN1CCCCCC1)NCCN(C)C1CCCC1.I.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is MIZKOLWBRQDNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N5.HI/c1-20-19(22-13-17-23(2)18-10-5-6-11-18)21-12-9-16-24-14-7-3-4-8-15-24;/h18H,3-17H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[3-(azepan-1-yl)propyl]-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
1-[3-(azepan-1-yl)propyl]-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 465.47 g/mol, XLogP of 2.91, 8 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]-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111838196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).