1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine

C22H29FN4O — CID 111877173

IUPAC1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
SMILESC/N=C(\NCc1cccc(F)c1)NCC(c1cccc(C)c1)N1CCOCC1
InChIInChI=1S/C22H29FN4O/c1-17-5-3-7-19(13-17)21(27-9-11-28-12-10-27)16-26-22(24-2)25-15-18-6-4-8-20(23)14-18/h3-8,13-14,21H,9-12,15-16H2,1-2H3,(H2,24,25,26)
InChIKeyLQYJEGDVCRAEFC-UHFFFAOYSA-N
MW384.50 g/mol
LogP2.87
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine

1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine (PubChem CID 111877173) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
PubChem CID111877173
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
SMILESC/N=C(\NCc1cccc(F)c1)NCC(c1cccc(C)c1)N1CCOCC1
InChIInChI=1S/C22H29FN4O/c1-17-5-3-7-19(13-17)21(27-9-11-28-12-10-27)16-26-22(24-2)25-15-18-6-4-8-20(23)14-18/h3-8,13-14,21H,9-12,15-16H2,1-2H3,(H2,24,25,26)
InChIKeyLQYJEGDVCRAEFC-UHFFFAOYSA-N
XLogP2.87
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.87
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-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111876879
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111311960
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111251245
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111251244
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111309671
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111201174
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111183268
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394138
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898847
2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111360106
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258202
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893378

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine (CID 111877173) is 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine is C/N=C(\NCc1cccc(F)c1)NCC(c1cccc(C)c1)N1CCOCC1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine?
The InChIKey is LQYJEGDVCRAEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-17-5-3-7-19(13-17)21(27-9-11-28-12-10-27)16-26-22(24-2)25-15-18-6-4-8-20(23)14-18/h3-8,13-14,21H,9-12,15-16H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine?
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine has a molecular weight of 384.50 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine is sourced from PubChem (CID 111877173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).