1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C21H41IN6 — CID 111937060

IUPAC1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1c(C)nn(C)c1C)NCC(C(C)C)N1CCCCCC1.I
InChIInChI=1S/C21H40N6.HI/c1-16(2)20(27-13-9-7-8-10-14-27)15-24-21(22-5)23-12-11-19-17(3)25-26(6)18(19)4;/h16,20H,7-15H2,1-6H3,(H2,22,23,24);1H
InChIKeyPTBYWILCTNVQMZ-UHFFFAOYSA-N
MW504.51 g/mol
LogP3.26
Rot. Bonds7

About 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide

1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111937060) has the molecular formula C21H41IN6 and a molecular weight of 504.51 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111937060
Molecular FormulaC21H41IN6
Molecular Weight504.51 g/mol
Exact Mass504.24
IUPAC Name1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1c(C)nn(C)c1C)NCC(C(C)C)N1CCCCCC1.I
InChIInChI=1S/C21H40N6.HI/c1-16(2)20(27-13-9-7-8-10-14-27)15-24-21(22-5)23-12-11-19-17(3)25-26(6)18(19)4;/h16,20H,7-15H2,1-6H3,(H2,22,23,24);1H
InChIKeyPTBYWILCTNVQMZ-UHFFFAOYSA-N
XLogP3.26
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111316557
1-butan-2-yl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110945595
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109406838
1-hexyl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111160908
N'-methyl-4-(1,1,1-trifluoropropan-2-yl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 109376640
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194275
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111606858
1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 110927044
1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111397549
2-methyl-1-(2-phenylethyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111134476
2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111704942
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111937281

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111937060) is 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1c(C)nn(C)c1C)NCC(C(C)C)N1CCCCCC1.I.
What is the InChIKey of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is PTBYWILCTNVQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N6.HI/c1-16(2)20(27-13-9-7-8-10-14-27)15-24-21(22-5)23-12-11-19-17(3)25-26(6)18(19)4;/h16,20H,7-15H2,1-6H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 504.51 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111937060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).