2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine

C22H27ClN4O — CID 111087077

IUPAC2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
SMILESN/C(=N\CC(c1ccc(Cl)cc1)N1CCOCC1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C22H27ClN4O/c23-19-7-4-17(5-8-19)21(27-10-12-28-13-11-27)15-25-22(24)26-20-9-6-16-2-1-3-18(16)14-20/h4-9,14,21H,1-3,10-13,15H2,(H3,24,25,26)
InChIKeyWRBGCADIQCEUFK-UHFFFAOYSA-N
MW398.94 g/mol
LogP3.63
Rot. Bonds5

About 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine

2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine (PubChem CID 111087077) has the molecular formula C22H27ClN4O and a molecular weight of 398.94 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
PubChem CID111087077
Molecular FormulaC22H27ClN4O
Molecular Weight398.94 g/mol
Exact Mass398.19
IUPAC Name2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
SMILESN/C(=N\CC(c1ccc(Cl)cc1)N1CCOCC1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C22H27ClN4O/c23-19-7-4-17(5-8-19)21(27-10-12-28-13-11-27)15-25-22(24)26-20-9-6-16-2-1-3-18(16)14-20/h4-9,14,21H,1-3,10-13,15H2,(H3,24,25,26)
InChIKeyWRBGCADIQCEUFK-UHFFFAOYSA-N
XLogP3.63
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 53.63
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

1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111027803
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111087045
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111087065
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111033531
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-cyclohexylguanidine;hydroiodide
CID 111087032
1-(3-chloro-4-methoxyphenyl)-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111028117
N'-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]piperidine-1-carboximidamide
CID 111087099
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111055135
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111098618
1-(3-methylphenyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111054791
2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-(4-methoxyphenyl)guanidine
CID 111028054
2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111028105

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine (CID 111087077) is 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine is N/C(=N\CC(c1ccc(Cl)cc1)N1CCOCC1)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine?
The InChIKey is WRBGCADIQCEUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O/c23-19-7-4-17(5-8-19)21(27-10-12-28-13-11-27)15-25-22(24)26-20-9-6-16-2-1-3-18(16)14-20/h4-9,14,21H,1-3,10-13,15H2,(H3,24,25,26).
What are the key properties of 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine?
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine has a molecular weight of 398.94 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine is sourced from PubChem (CID 111087077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).