1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide

C20H34FIN4O2 — CID 111678523

IUPAC1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(C)Oc1ccc(F)cc1)NCC(C(C)C)N1CCOCC1.I
InChIInChI=1S/C20H33FN4O2.HI/c1-15(2)19(25-9-11-26-12-10-25)14-24-20(22-4)23-13-16(3)27-18-7-5-17(21)6-8-18;/h5-8,15-16,19H,9-14H2,1-4H3,(H2,22,23,24);1H
InChIKeyREPPMJDOLNJUIO-UHFFFAOYSA-N
MW508.42 g/mol
LogP2.73
Rot. Bonds8

About 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide

1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide (PubChem CID 111678523) has the molecular formula C20H34FIN4O2 and a molecular weight of 508.42 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
PubChem CID111678523
Molecular FormulaC20H34FIN4O2
Molecular Weight508.42 g/mol
Exact Mass508.17
IUPAC Name1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(C)Oc1ccc(F)cc1)NCC(C(C)C)N1CCOCC1.I
InChIInChI=1S/C20H33FN4O2.HI/c1-15(2)19(25-9-11-26-12-10-25)14-24-20(22-4)23-13-16(3)27-18-7-5-17(21)6-8-18;/h5-8,15-16,19H,9-14H2,1-4H3,(H2,22,23,24);1H
InChIKeyREPPMJDOLNJUIO-UHFFFAOYSA-N
XLogP2.73
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.42
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxyphenoxy)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111679775
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111683209
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179247
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111678690
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277841
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111865488
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111232645
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342370
4-(4-fluorophenoxy)-N-[(2S)-3-methyl-2-morpholin-4-ylbutyl]benzamide
CID 32627981
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111987520
4-methoxy-N-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 111931216
1-(cyclopropylmethyl)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111868560

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide (CID 111678523) is 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide is C/N=C(/NCC(C)Oc1ccc(F)cc1)NCC(C(C)C)N1CCOCC1.I.
What is the InChIKey of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
The InChIKey is REPPMJDOLNJUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33FN4O2.HI/c1-15(2)19(25-9-11-26-12-10-25)14-24-20(22-4)23-13-16(3)27-18-7-5-17(21)6-8-18;/h5-8,15-16,19H,9-14H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide has a molecular weight of 508.42 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111678523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).