2-[(2,4-dichlorophenyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide

C17H18Cl2IN3O2 — CID 111024864

IUPAC2-[(2,4-dichlorophenyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H17Cl2N3O2.HI/c18-12-3-2-11(14(19)8-12)10-21-17(20)22-13-4-5-15-16(9-13)24-7-1-6-23-15;/h2-5,8-9H,1,6-7,10H2,(H3,20,21,22);1H
InChIKeyLKCDQUCGAHYLDU-UHFFFAOYSA-N
MW494.16 g/mol
LogP4.70
Rot. Bonds3

About 2-[(2,4-dichlorophenyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide

2-[(2,4-dichlorophenyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide (PubChem CID 111024864) has the molecular formula C17H18Cl2IN3O2 and a molecular weight of 494.16 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
PubChem CID111024864
Molecular FormulaC17H18Cl2IN3O2
Molecular Weight494.16 g/mol
Exact Mass492.98
IUPAC Name2-[(2,4-dichlorophenyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H17Cl2N3O2.HI/c18-12-3-2-11(14(19)8-12)10-21-17(20)22-13-4-5-15-16(9-13)24-7-1-6-23-15;/h2-5,8-9H,1,6-7,10H2,(H3,20,21,22);1H
InChIKeyLKCDQUCGAHYLDU-UHFFFAOYSA-N
XLogP4.70
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.16
LogP ≤ 54.70
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

2-[(3-chloro-4-fluorophenyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111045726
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111077348
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111802668
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine
CID 111071256
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111053977
2-[(2,4-dichlorophenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111024839
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylphenyl)methyl]guanidine
CID 111026006
N-[4-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 119118040
2-(2,2-difluoroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119151910
2-[2-(5-chloro-2-ethoxyphenyl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 109467897
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111022579
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-fluorophenyl)methyl]guanidine
CID 111044164

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide (CID 111024864) is 2-[(2,4-dichlorophenyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide is I.N/C(=N\Cc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?
The InChIKey is LKCDQUCGAHYLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O2.HI/c18-12-3-2-11(14(19)8-12)10-21-17(20)22-13-4-5-15-16(9-13)24-7-1-6-23-15;/h2-5,8-9H,1,6-7,10H2,(H3,20,21,22);1H.
What are the key properties of 2-[(2,4-dichlorophenyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?
2-[(2,4-dichlorophenyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide has a molecular weight of 494.16 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide is sourced from PubChem (CID 111024864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).