3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine

C23H31FN4O2 — CID 111282469

IUPAC3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCC(c1cccc(F)c1)N1CCOCC1)N(C)Cc1ccccc1OC
InChIInChI=1S/C23H31FN4O2/c1-25-23(27(2)17-19-7-4-5-10-22(19)29-3)26-16-21(28-11-13-30-14-12-28)18-8-6-9-20(24)15-18/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,25,26)
InChIKeyZEANWHUKLFLESU-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.91
Rot. Bonds7

About 3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine

3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine (PubChem CID 111282469) has the molecular formula C23H31FN4O2 and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
PubChem CID111282469
Molecular FormulaC23H31FN4O2
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC Name3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCC(c1cccc(F)c1)N1CCOCC1)N(C)Cc1ccccc1OC
InChIInChI=1S/C23H31FN4O2/c1-25-23(27(2)17-19-7-4-5-10-22(19)29-3)26-16-21(28-11-13-30-14-12-28)18-8-6-9-20(24)15-18/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,25,26)
InChIKeyZEANWHUKLFLESU-UHFFFAOYSA-N
XLogP2.91
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111282649
1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216744
1-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111340391
3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282635
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111218023
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111287088
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111251245
1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111230443
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(2-methylphenyl)methyl]urea
CID 60592552
1-(cyclopropylmethyl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111869687
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111312593
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111251244

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine (CID 111282469) is 3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine is C/N=C(/NCC(c1cccc(F)c1)N1CCOCC1)N(C)Cc1ccccc1OC.
What is the InChIKey of 3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The InChIKey is ZEANWHUKLFLESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O2/c1-25-23(27(2)17-19-7-4-5-10-22(19)29-3)26-16-21(28-11-13-30-14-12-28)18-8-6-9-20(24)15-18/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,25,26).
What are the key properties of 3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine?
3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine has a molecular weight of 414.53 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111282469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).