1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

C23H32FIN4O3 — CID 111266366

IUPAC1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1F)NCC(c1ccc(OC)c(OC)c1)N1CCOCC1.I
InChIInChI=1S/C23H31FN4O3.HI/c1-25-23(26-15-18-6-4-5-7-19(18)24)27-16-20(28-10-12-31-13-11-28)17-8-9-21(29-2)22(14-17)30-3;/h4-9,14,20H,10-13,15-16H2,1-3H3,(H2,25,26,27);1H
InChIKeyNADYJSSKROXZRQ-UHFFFAOYSA-N
MW558.44 g/mol
LogP3.20
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111266366) has the molecular formula C23H32FIN4O3 and a molecular weight of 558.44 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111266366
Molecular FormulaC23H32FIN4O3
Molecular Weight558.44 g/mol
Exact Mass558.15
IUPAC Name1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1F)NCC(c1ccc(OC)c(OC)c1)N1CCOCC1.I
InChIInChI=1S/C23H31FN4O3.HI/c1-25-23(26-15-18-6-4-5-7-19(18)24)27-16-20(28-10-12-31-13-11-28)17-8-9-21(29-2)22(14-17)30-3;/h4-9,14,20H,10-13,15-16H2,1-3H3,(H2,25,26,27);1H
InChIKeyNADYJSSKROXZRQ-UHFFFAOYSA-N
XLogP3.20
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111313016
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111312923
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111312897
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111218023
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111313070
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111902422
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111967441
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230281
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111313005
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111162126
1-[(2-ethylphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111636734
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111020376

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (CID 111266366) is 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccccc1F)NCC(c1ccc(OC)c(OC)c1)N1CCOCC1.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is NADYJSSKROXZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O3.HI/c1-25-23(26-15-18-6-4-5-7-19(18)24)27-16-20(28-10-12-31-13-11-28)17-8-9-21(29-2)22(14-17)30-3;/h4-9,14,20H,10-13,15-16H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 558.44 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111266366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).