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

C22H29F2IN4O2 — CID 111312089

IUPAC1-[2-(3-fluorophenoxy)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOc1cccc(F)c1)NCC(c1ccc(F)cc1)N1CCOCC1.I
InChIInChI=1S/C22H28F2N4O2.HI/c1-25-22(26-9-12-30-20-4-2-3-19(24)15-20)27-16-21(28-10-13-29-14-11-28)17-5-7-18(23)8-6-17;/h2-8,15,21H,9-14,16H2,1H3,(H2,25,26,27);1H
InChIKeyOHZJYVLRCAVAQL-UHFFFAOYSA-N
MW546.40 g/mol
LogP3.20
Rot. Bonds8

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

1-[2-(3-fluorophenoxy)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111312089) has the molecular formula C22H29F2IN4O2 and a molecular weight of 546.40 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-fluorophenoxy)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
PubChem CID111312089
Molecular FormulaC22H29F2IN4O2
Molecular Weight546.40 g/mol
Exact Mass546.13
IUPAC Name1-[2-(3-fluorophenoxy)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOc1cccc(F)c1)NCC(c1ccc(F)cc1)N1CCOCC1.I
InChIInChI=1S/C22H28F2N4O2.HI/c1-25-22(26-9-12-30-20-4-2-3-19(24)15-20)27-16-21(28-10-13-29-14-11-28)17-5-7-18(23)8-6-17;/h2-8,15,21H,9-14,16H2,1H3,(H2,25,26,27);1H
InChIKeyOHZJYVLRCAVAQL-UHFFFAOYSA-N
XLogP3.20
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.40
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(3-fluorophenoxy)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111837879
2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006634
1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111230443
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111277714
1-[2-(cyclopropylmethoxy)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111765320
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111312449
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178386
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128576
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-(5-methoxypentyl)-2-methylguanidine
CID 111311826
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111309671
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643263

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenoxy)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3-fluorophenoxy)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide (CID 111312089) is 1-[2-(3-fluorophenoxy)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-fluorophenoxy)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-fluorophenoxy)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCOc1cccc(F)c1)NCC(c1ccc(F)cc1)N1CCOCC1.I.
What is the InChIKey of 1-[2-(3-fluorophenoxy)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?
The InChIKey is OHZJYVLRCAVAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O2.HI/c1-25-22(26-9-12-30-20-4-2-3-19(24)15-20)27-16-21(28-10-13-29-14-11-28)17-5-7-18(23)8-6-17;/h2-8,15,21H,9-14,16H2,1H3,(H2,25,26,27);1H.
What are the key properties of 1-[2-(3-fluorophenoxy)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?
1-[2-(3-fluorophenoxy)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 546.40 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenoxy)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111312089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).