1-[2-(2-fluorophenyl)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine

C22H28F2N4O — CID 111312338

IUPAC1-[2-(2-fluorophenyl)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccccc1F)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C22H28F2N4O/c1-25-22(26-11-10-17-4-2-3-5-20(17)24)27-16-21(28-12-14-29-15-13-28)18-6-8-19(23)9-7-18/h2-9,21H,10-16H2,1H3,(H2,25,26,27)
InChIKeyPHXLVPZHNGNCTB-UHFFFAOYSA-N
MW402.49 g/mol
LogP2.75
Rot. Bonds7

About 1-[2-(2-fluorophenyl)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine

1-[2-(2-fluorophenyl)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine (PubChem CID 111312338) has the molecular formula C22H28F2N4O and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
PubChem CID111312338
Molecular FormulaC22H28F2N4O
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name1-[2-(2-fluorophenyl)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccccc1F)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C22H28F2N4O/c1-25-22(26-11-10-17-4-2-3-5-20(17)24)27-16-21(28-12-14-29-15-13-28)18-6-8-19(23)9-7-18/h2-9,21H,10-16H2,1H3,(H2,25,26,27)
InChIKeyPHXLVPZHNGNCTB-UHFFFAOYSA-N
XLogP2.75
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.75
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-(2-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111362046
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111313016
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111312334
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178386
1-[2-(2-methoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111310040
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978527
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine
CID 111311942
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128576
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111902422
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111312752
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111248119
3-(2-fluorophenyl)-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide
CID 51181050

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(2-fluorophenyl)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine (CID 111312338) is 1-[2-(2-fluorophenyl)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(2-fluorophenyl)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(2-fluorophenyl)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine is C/N=C(\NCCc1ccccc1F)NCC(c1ccc(F)cc1)N1CCOCC1.
What is the InChIKey of 1-[2-(2-fluorophenyl)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The InChIKey is PHXLVPZHNGNCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O/c1-25-22(26-11-10-17-4-2-3-5-20(17)24)27-16-21(28-12-14-29-15-13-28)18-6-8-19(23)9-7-18/h2-9,21H,10-16H2,1H3,(H2,25,26,27).
What are the key properties of 1-[2-(2-fluorophenyl)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
1-[2-(2-fluorophenyl)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine has a molecular weight of 402.49 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111312338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).