2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-(3-methylphenyl)guanidine

C21H26ClFN4O — CID 111054413

IUPAC2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/CC(c2c(F)cccc2Cl)N2CCOC(C)C2)c1
InChIInChI=1S/C21H26ClFN4O/c1-14-5-3-6-16(11-14)26-21(24)25-12-19(27-9-10-28-15(2)13-27)20-17(22)7-4-8-18(20)23/h3-8,11,15,19H,9-10,12-13H2,1-2H3,(H3,24,25,26)
InChIKeyPBQMRUAZUOIBSH-UHFFFAOYSA-N
MW404.92 g/mol
LogP3.98
Rot. Bonds5

About 2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-(3-methylphenyl)guanidine

2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-(3-methylphenyl)guanidine (PubChem CID 111054413) has the molecular formula C21H26ClFN4O and a molecular weight of 404.92 g/mol. Its IUPAC name is 2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-(3-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-(3-methylphenyl)guanidine
PubChem CID111054413
Molecular FormulaC21H26ClFN4O
Molecular Weight404.92 g/mol
Exact Mass404.18
IUPAC Name2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/CC(c2c(F)cccc2Cl)N2CCOC(C)C2)c1
InChIInChI=1S/C21H26ClFN4O/c1-14-5-3-6-16(11-14)26-21(24)25-12-19(27-9-10-28-15(2)13-27)20-17(22)7-4-8-18(20)23/h3-8,11,15,19H,9-10,12-13H2,1-2H3,(H3,24,25,26)
InChIKeyPBQMRUAZUOIBSH-UHFFFAOYSA-N
XLogP3.98
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 53.98
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-tert-butyl-2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]guanidine;hydroiodide
CID 111054424
2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 119142402
2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1,1,3,3-tetramethylguanidine
CID 111054439
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-methylphenyl)guanidine
CID 111054709
2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111848604
2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111054499
2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110939630
2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110980152
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]acetamide
CID 51080950
(2S)-2-amino-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3,3-dimethylbutanamide
CID 119849378
2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111722071
2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-1-(4-methylphenyl)guanidine
CID 111722037

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-(3-methylphenyl)guanidine?
The IUPAC name of 2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-(3-methylphenyl)guanidine (CID 111054413) is 2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-(3-methylphenyl)guanidine.
What is the SMILES notation for 2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-(3-methylphenyl)guanidine?
The canonical SMILES for 2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-(3-methylphenyl)guanidine is Cc1cccc(N/C(N)=N/CC(c2c(F)cccc2Cl)N2CCOC(C)C2)c1.
What is the InChIKey of 2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-(3-methylphenyl)guanidine?
The InChIKey is PBQMRUAZUOIBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN4O/c1-14-5-3-6-16(11-14)26-21(24)25-12-19(27-9-10-28-15(2)13-27)20-17(22)7-4-8-18(20)23/h3-8,11,15,19H,9-10,12-13H2,1-2H3,(H3,24,25,26).
What are the key properties of 2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-(3-methylphenyl)guanidine?
2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-(3-methylphenyl)guanidine has a molecular weight of 404.92 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-(3-methylphenyl)guanidine is sourced from PubChem (CID 111054413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).