2-cycloheptyl-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide

C21H34IN3O — CID 110027122

IUPAC2-cycloheptyl-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide
SMILESI.N/C(=N\C1CCCCCC1)NC(CC1CCOCC1)c1ccccc1
InChIInChI=1S/C21H33N3O.HI/c22-21(23-19-10-6-1-2-7-11-19)24-20(18-8-4-3-5-9-18)16-17-12-14-25-15-13-17;/h3-5,8-9,17,19-20H,1-2,6-7,10-16H2,(H3,22,23,24);1H
InChIKeyRSUCPTGCDFUEFE-UHFFFAOYSA-N
MW471.43 g/mol
LogP4.79
Rot. Bonds5

About 2-cycloheptyl-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide

2-cycloheptyl-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide (PubChem CID 110027122) has the molecular formula C21H34IN3O and a molecular weight of 471.43 g/mol. Its IUPAC name is 2-cycloheptyl-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-cycloheptyl-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide
PubChem CID110027122
Molecular FormulaC21H34IN3O
Molecular Weight471.43 g/mol
Exact Mass471.17
IUPAC Name2-cycloheptyl-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide
SMILESI.N/C(=N\C1CCCCCC1)NC(CC1CCOCC1)c1ccccc1
InChIInChI=1S/C21H33N3O.HI/c22-21(23-19-10-6-1-2-7-11-19)24-20(18-8-4-3-5-9-18)16-17-12-14-25-15-13-17;/h3-5,8-9,17,19-20H,1-2,6-7,10-16H2,(H3,22,23,24);1H
InChIKeyRSUCPTGCDFUEFE-UHFFFAOYSA-N
XLogP4.79
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.43
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide?
The IUPAC name of 2-cycloheptyl-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide (CID 110027122) is 2-cycloheptyl-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-cycloheptyl-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide?
The canonical SMILES for 2-cycloheptyl-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide is I.N/C(=N\C1CCCCCC1)NC(CC1CCOCC1)c1ccccc1.
What is the InChIKey of 2-cycloheptyl-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide?
The InChIKey is RSUCPTGCDFUEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O.HI/c22-21(23-19-10-6-1-2-7-11-19)24-20(18-8-4-3-5-9-18)16-17-12-14-25-15-13-17;/h3-5,8-9,17,19-20H,1-2,6-7,10-16H2,(H3,22,23,24);1H.
What are the key properties of 2-cycloheptyl-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide?
2-cycloheptyl-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide has a molecular weight of 471.43 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide is sourced from PubChem (CID 110027122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).