1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine

C17H26ClN3O2 — CID 111544741

IUPAC1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
SMILESC/N=C(\NCCOC)NCC1(c2ccccc2Cl)CCOCC1
InChIInChI=1S/C17H26ClN3O2/c1-19-16(20-9-12-22-2)21-13-17(7-10-23-11-8-17)14-5-3-4-6-15(14)18/h3-6H,7-13H2,1-2H3,(H2,19,20,21)
InChIKeyXZKXDEJHVYLZGI-UHFFFAOYSA-N
MW339.87 g/mol
LogP2.20
Rot. Bonds6

About 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine

1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine (PubChem CID 111544741) has the molecular formula C17H26ClN3O2 and a molecular weight of 339.87 g/mol. Its IUPAC name is 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
PubChem CID111544741
Molecular FormulaC17H26ClN3O2
Molecular Weight339.87 g/mol
Exact Mass339.17
IUPAC Name1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
SMILESC/N=C(\NCCOC)NCC1(c2ccccc2Cl)CCOCC1
InChIInChI=1S/C17H26ClN3O2/c1-19-16(20-9-12-22-2)21-13-17(7-10-23-11-8-17)14-5-3-4-6-15(14)18/h3-6H,7-13H2,1-2H3,(H2,19,20,21)
InChIKeyXZKXDEJHVYLZGI-UHFFFAOYSA-N
XLogP2.20
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111548012
1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110939517
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111836345
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111840225
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine
CID 111544379
1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111406737
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941724
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 111833822
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111834933
2-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-methoxypropanamide;hydrochloride
CID 120989233
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111410658
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111651959

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine?
The IUPAC name of 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine (CID 111544741) is 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine.
What is the SMILES notation for 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine?
The canonical SMILES for 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine is C/N=C(\NCCOC)NCC1(c2ccccc2Cl)CCOCC1.
What is the InChIKey of 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine?
The InChIKey is XZKXDEJHVYLZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O2/c1-19-16(20-9-12-22-2)21-13-17(7-10-23-11-8-17)14-5-3-4-6-15(14)18/h3-6H,7-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine?
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine has a molecular weight of 339.87 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine is sourced from PubChem (CID 111544741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).