1-[(3,4-dichlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide

C15H22Cl2IN3O2 — CID 119132055

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCC1COCCO1)N(C)Cc1ccc(Cl)c(Cl)c1.I
InChIInChI=1S/C15H21Cl2N3O2.HI/c1-18-15(19-8-12-10-21-5-6-22-12)20(2)9-11-3-4-13(16)14(17)7-11;/h3-4,7,12H,5-6,8-10H2,1-2H3,(H,18,19);1H
InChIKeyHZXQRCRHRBECIU-UHFFFAOYSA-N
MW474.17 g/mol
LogP3.03
Rot. Bonds4

About 1-[(3,4-dichlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide

1-[(3,4-dichlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide (PubChem CID 119132055) has the molecular formula C15H22Cl2IN3O2 and a molecular weight of 474.17 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
PubChem CID119132055
Molecular FormulaC15H22Cl2IN3O2
Molecular Weight474.17 g/mol
Exact Mass473.01
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCC1COCCO1)N(C)Cc1ccc(Cl)c(Cl)c1.I
InChIInChI=1S/C15H21Cl2N3O2.HI/c1-18-15(19-8-12-10-21-5-6-22-12)20(2)9-11-3-4-13(16)14(17)7-11;/h3-4,7,12H,5-6,8-10H2,1-2H3,(H,18,19);1H
InChIKeyHZXQRCRHRBECIU-UHFFFAOYSA-N
XLogP3.03
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.17
LogP ≤ 53.03
H-Bond Donors ≤ 51
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-[(3-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 119132025
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine
CID 111306025
1-[(2-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine
CID 119131610
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111306439
N-[(3,4-dichlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 54893724
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111306230
methyl 3-[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111306184
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111306192
1-[(3,4-dichlorophenyl)methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 111306199
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111306394
2-benzyl-3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylguanidine;hydroiodide
CID 119119477
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111294649

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide (CID 119132055) is 1-[(3,4-dichlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide is C/N=C(\NCC1COCCO1)N(C)Cc1ccc(Cl)c(Cl)c1.I.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide?
The InChIKey is HZXQRCRHRBECIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N3O2.HI/c1-18-15(19-8-12-10-21-5-6-22-12)20(2)9-11-3-4-13(16)14(17)7-11;/h3-4,7,12H,5-6,8-10H2,1-2H3,(H,18,19);1H.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide?
1-[(3,4-dichlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide has a molecular weight of 474.17 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 119132055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).