2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine

C23H28ClN3O2 — CID 111080827

IUPAC2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
SMILESCOc1ccc(Cl)cc1C1(C/N=C(\N)Nc2ccc3c(c2)CCC3)CCOCC1
InChIInChI=1S/C23H28ClN3O2/c1-28-21-8-6-18(24)14-20(21)23(9-11-29-12-10-23)15-26-22(25)27-19-7-5-16-3-2-4-17(16)13-19/h5-8,13-14H,2-4,9-12,15H2,1H3,(H3,25,26,27)
InChIKeyGXBQCMAZALHCSN-UHFFFAOYSA-N
MW413.95 g/mol
LogP4.31
Rot. Bonds5

About 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine

2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine (PubChem CID 111080827) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine.

Molecular Properties

Compound Name2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
PubChem CID111080827
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
SMILESCOc1ccc(Cl)cc1C1(C/N=C(\N)Nc2ccc3c(c2)CCC3)CCOCC1
InChIInChI=1S/C23H28ClN3O2/c1-28-21-8-6-18(24)14-20(21)23(9-11-29-12-10-23)15-26-22(25)27-19-7-5-16-3-2-4-17(16)13-19/h5-8,13-14H,2-4,9-12,15H2,1H3,(H3,25,26,27)
InChIKeyGXBQCMAZALHCSN-UHFFFAOYSA-N
XLogP4.31
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 54.31
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'}

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Related Compounds

2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111080792
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111080802
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]guanidine
CID 111809250
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1,1-diethylguanidine
CID 111080809
1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111080569
1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111078471
1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111052071
2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111095666
1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylsulfonylcyclopropyl)methyl]guanidine
CID 120662740
1-(3-chloro-4-methoxyphenyl)-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111818337
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111805275
1-(3-chloro-4-methoxyphenyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111038681

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine?
The IUPAC name of 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine (CID 111080827) is 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine.
What is the SMILES notation for 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine?
The canonical SMILES for 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine is COc1ccc(Cl)cc1C1(C/N=C(\N)Nc2ccc3c(c2)CCC3)CCOCC1.
What is the InChIKey of 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine?
The InChIKey is GXBQCMAZALHCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c1-28-21-8-6-18(24)14-20(21)23(9-11-29-12-10-23)15-26-22(25)27-19-7-5-16-3-2-4-17(16)13-19/h5-8,13-14H,2-4,9-12,15H2,1H3,(H3,25,26,27).
What are the key properties of 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine?
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine has a molecular weight of 413.95 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine is sourced from PubChem (CID 111080827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).