1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C17H33IN6 — CID 111324819

IUPAC1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)NCCCN1CCCCCC1.I
InChIInChI=1S/C17H32N6.HI/c1-3-18-17(20-15-16-9-11-21-22(16)2)19-10-8-14-23-12-6-4-5-7-13-23;/h9,11H,3-8,10,12-15H2,1-2H3,(H2,18,19,20);1H
InChIKeyRJWVQZWUBGKFEI-UHFFFAOYSA-N
MW448.40 g/mol
LogP2.36
Rot. Bonds7

About 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111324819) has the molecular formula C17H33IN6 and a molecular weight of 448.40 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111324819
Molecular FormulaC17H33IN6
Molecular Weight448.40 g/mol
Exact Mass448.18
IUPAC Name1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)NCCCN1CCCCCC1.I
InChIInChI=1S/C17H32N6.HI/c1-3-18-17(20-15-16-9-11-21-22(16)2)19-10-8-14-23-12-6-4-5-7-13-23;/h9,11H,3-8,10,12-15H2,1-2H3,(H2,18,19,20);1H
InChIKeyRJWVQZWUBGKFEI-UHFFFAOYSA-N
XLogP2.36
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 111955987
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954362
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine
CID 111128285
1-[3-(dimethylamino)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954310
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955892
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111954719
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345102
1-(3,3-dimethylbutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111878138
1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955626
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111954000
1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111850987

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111324819) is 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnn1C)NCCCN1CCCCCC1.I.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is RJWVQZWUBGKFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6.HI/c1-3-18-17(20-15-16-9-11-21-22(16)2)19-10-8-14-23-12-6-4-5-7-13-23;/h9,11H,3-8,10,12-15H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 448.40 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111324819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).