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

C15H23ClIN3O2 — CID 119132025

IUPAC1-[(3-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCC1COCCO1)N(C)Cc1cccc(Cl)c1.I
InChIInChI=1S/C15H22ClN3O2.HI/c1-17-15(18-9-14-11-20-6-7-21-14)19(2)10-12-4-3-5-13(16)8-12;/h3-5,8,14H,6-7,9-11H2,1-2H3,(H,17,18);1H
InChIKeyDXNFYCKKFDJPDE-UHFFFAOYSA-N
MW439.73 g/mol
LogP2.38
Rot. Bonds4

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

1-[(3-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide (PubChem CID 119132025) has the molecular formula C15H23ClIN3O2 and a molecular weight of 439.73 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
PubChem CID119132025
Molecular FormulaC15H23ClIN3O2
Molecular Weight439.73 g/mol
Exact Mass439.05
IUPAC Name1-[(3-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCC1COCCO1)N(C)Cc1cccc(Cl)c1.I
InChIInChI=1S/C15H22ClN3O2.HI/c1-17-15(18-9-14-11-20-6-7-21-14)19(2)10-12-4-3-5-13(16)8-12;/h3-5,8,14H,6-7,9-11H2,1-2H3,(H,17,18);1H
InChIKeyDXNFYCKKFDJPDE-UHFFFAOYSA-N
XLogP2.38
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.73
LogP ≤ 52.38
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-[(3,4-dichlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 119132055
1-[(2-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine
CID 119131610
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111305522
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111305509
N-[(3-chlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 60961630
2-benzyl-3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylguanidine;hydroiodide
CID 119119477
N-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111305504
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine
CID 111306025
N-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111305788
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine
CID 111305491
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111306439
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111305876

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide (CID 119132025) is 1-[(3-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide is C/N=C(\NCC1COCCO1)N(C)Cc1cccc(Cl)c1.I.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide?
The InChIKey is DXNFYCKKFDJPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2.HI/c1-17-15(18-9-14-11-20-6-7-21-14)19(2)10-12-4-3-5-13(16)8-12;/h3-5,8,14H,6-7,9-11H2,1-2H3,(H,17,18);1H.
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide?
1-[(3-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide has a molecular weight of 439.73 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 119132025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).