1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

C21H33IN6 — CID 111863951

IUPAC1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(-n2cccn2)cc1)NCCN1CCCCCC1.I
InChIInChI=1S/C21H32N6.HI/c1-22-21(24-14-18-26-15-4-2-3-5-16-26)23-13-11-19-7-9-20(10-8-19)27-17-6-12-25-27;/h6-10,12,17H,2-5,11,13-16,18H2,1H3,(H2,22,23,24);1H
InChIKeyLEHMGQAOTSAIAL-UHFFFAOYSA-N
MW496.44 g/mol
LogP3.07
Rot. Bonds7

About 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111863951) has the molecular formula C21H33IN6 and a molecular weight of 496.44 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111863951
Molecular FormulaC21H33IN6
Molecular Weight496.44 g/mol
Exact Mass496.18
IUPAC Name1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(-n2cccn2)cc1)NCCN1CCCCCC1.I
InChIInChI=1S/C21H32N6.HI/c1-22-21(24-14-18-26-15-4-2-3-5-16-26)23-13-11-19-7-9-20(10-8-19)27-17-6-12-25-27;/h6-10,12,17H,2-5,11,13-16,18H2,1H3,(H2,22,23,24);1H
InChIKeyLEHMGQAOTSAIAL-UHFFFAOYSA-N
XLogP3.07
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 53.07
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

1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111566997
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863944
1,2-dimethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 110914587
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111863823
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863781
2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111134200
N,N-dimethyl-3-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111863731
2-methyl-1-(4-methylpentyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863571
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864199
2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530990
2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(2-pyridin-3-ylethyl)guanidine
CID 111864062
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111395578

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (CID 111863951) is 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(-n2cccn2)cc1)NCCN1CCCCCC1.I.
What is the InChIKey of 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is LEHMGQAOTSAIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6.HI/c1-22-21(24-14-18-26-15-4-2-3-5-16-26)23-13-11-19-7-9-20(10-8-19)27-17-6-12-25-27;/h6-10,12,17H,2-5,11,13-16,18H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 496.44 g/mol, XLogP of 3.07, 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)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111863951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).