1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide

C17H25ClIN3O2 — CID 110991372

IUPAC1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cc(Cl)c2c(c1)OCCCO2)NC1CCCC1.I
InChIInChI=1S/C17H24ClN3O2.HI/c1-19-17(21-13-5-2-3-6-13)20-11-12-9-14(18)16-15(10-12)22-7-4-8-23-16;/h9-10,13H,2-8,11H2,1H3,(H2,19,20,21);1H
InChIKeyRYIHMVURXWSMPO-UHFFFAOYSA-N
MW465.76 g/mol
LogP3.73
Rot. Bonds3

About 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide

1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide (PubChem CID 110991372) has the molecular formula C17H25ClIN3O2 and a molecular weight of 465.76 g/mol. Its IUPAC name is 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
PubChem CID110991372
Molecular FormulaC17H25ClIN3O2
Molecular Weight465.76 g/mol
Exact Mass465.07
IUPAC Name1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cc(Cl)c2c(c1)OCCCO2)NC1CCCC1.I
InChIInChI=1S/C17H24ClN3O2.HI/c1-19-17(21-13-5-2-3-6-13)20-11-12-9-14(18)16-15(10-12)22-7-4-8-23-16;/h9-10,13H,2-8,11H2,1H3,(H2,19,20,21);1H
InChIKeyRYIHMVURXWSMPO-UHFFFAOYSA-N
XLogP3.73
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.76
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110990362
1-cyclohexyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine;hydroiodide
CID 110957567
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245032
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313795
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentanamine
CID 43087524
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278578
1-[(3-chloro-4-fluorophenyl)methyl]-3-cyclohexyl-2-methylguanidine
CID 110959339
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-cyclopropylacetamide
CID 27005607
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylguanidine
CID 110918695
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110992226
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine
CID 43217019
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclohexanamine
CID 43216998

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide (CID 110991372) is 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide is C/N=C(\NCc1cc(Cl)c2c(c1)OCCCO2)NC1CCCC1.I.
What is the InChIKey of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide?
The InChIKey is RYIHMVURXWSMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O2.HI/c1-19-17(21-13-5-2-3-6-13)20-11-12-9-14(18)16-15(10-12)22-7-4-8-23-16;/h9-10,13H,2-8,11H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide?
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide has a molecular weight of 465.76 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110991372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).