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

C15H22ClN3O2 — CID 119131610

IUPAC1-[(2-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine
SMILESC/N=C(\NCC1COCCO1)N(C)Cc1ccccc1Cl
InChIInChI=1S/C15H22ClN3O2/c1-17-15(18-9-13-11-20-7-8-21-13)19(2)10-12-5-3-4-6-14(12)16/h3-6,13H,7-11H2,1-2H3,(H,17,18)
InChIKeyOECMJFSPCBMMLH-UHFFFAOYSA-N
MW311.81 g/mol
LogP1.76
Rot. Bonds4

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

1-[(2-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine (PubChem CID 119131610) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine
PubChem CID119131610
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Name1-[(2-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine
SMILESC/N=C(\NCC1COCCO1)N(C)Cc1ccccc1Cl
InChIInChI=1S/C15H22ClN3O2/c1-17-15(18-9-13-11-20-7-8-21-13)19(2)10-12-5-3-4-6-14(12)16/h3-6,13H,7-11H2,1-2H3,(H,17,18)
InChIKeyOECMJFSPCBMMLH-UHFFFAOYSA-N
XLogP1.76
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 51.76
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'}

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Related Compounds

1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111294649
1-[(3,4-dichlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 119132055
1-[(3-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 119132025
1-[(2-chlorophenyl)methyl]-3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethylguanidine
CID 119154786
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111514648
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111281675
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111514647
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111294780
N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111294953
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine
CID 111295041
2-benzyl-3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylguanidine;hydroiodide
CID 119119477
N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111294336

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine (CID 119131610) is 1-[(2-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine is C/N=C(\NCC1COCCO1)N(C)Cc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine?
The InChIKey is OECMJFSPCBMMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-17-15(18-9-13-11-20-7-8-21-13)19(2)10-12-5-3-4-6-14(12)16/h3-6,13H,7-11H2,1-2H3,(H,17,18).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine?
1-[(2-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine has a molecular weight of 311.81 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine is sourced from PubChem (CID 119131610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).