1-cyclohexyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine;hydroiodide

C18H28IN3O2 — CID 110957567

IUPAC1-cyclohexyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc2c(c1)OCCCO2)NC1CCCCC1.I
InChIInChI=1S/C18H27N3O2.HI/c1-19-18(21-15-6-3-2-4-7-15)20-13-14-8-9-16-17(12-14)23-11-5-10-22-16;/h8-9,12,15H,2-7,10-11,13H2,1H3,(H2,19,20,21);1H
InChIKeyPAWNCMZZRDVFMC-UHFFFAOYSA-N
MW445.35 g/mol
LogP3.46
Rot. Bonds3

About 1-cyclohexyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine;hydroiodide

1-cyclohexyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine;hydroiodide (PubChem CID 110957567) has the molecular formula C18H28IN3O2 and a molecular weight of 445.35 g/mol. Its IUPAC name is 1-cyclohexyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine;hydroiodide
PubChem CID110957567
Molecular FormulaC18H28IN3O2
Molecular Weight445.35 g/mol
Exact Mass445.12
IUPAC Name1-cyclohexyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc2c(c1)OCCCO2)NC1CCCCC1.I
InChIInChI=1S/C18H27N3O2.HI/c1-19-18(21-15-6-3-2-4-7-15)20-13-14-8-9-16-17(12-14)23-11-5-10-22-16;/h8-9,12,15H,2-7,10-11,13H2,1H3,(H2,19,20,21);1H
InChIKeyPAWNCMZZRDVFMC-UHFFFAOYSA-N
XLogP3.46
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 53.46
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-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110991372
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111913909
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110990362
1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 111918610
1-cyclopentyl-3-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylguanidine;hydroiodide
CID 110990666
1-[(3-chloro-4-fluorophenyl)methyl]-3-cyclohexyl-2-methylguanidine
CID 110959339
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111957702
1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine
CID 111918611
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111230444
1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine;hydroiodide
CID 110988215
1-cyclopentyl-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111826609
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005137

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine;hydroiodide (CID 110957567) is 1-cyclohexyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc2c(c1)OCCCO2)NC1CCCCC1.I.
What is the InChIKey of 1-cyclohexyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine;hydroiodide?
The InChIKey is PAWNCMZZRDVFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.HI/c1-19-18(21-15-6-3-2-4-7-15)20-13-14-8-9-16-17(12-14)23-11-5-10-22-16;/h8-9,12,15H,2-7,10-11,13H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-cyclohexyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine;hydroiodide?
1-cyclohexyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine;hydroiodide has a molecular weight of 445.35 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110957567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).