1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide

C20H34FIN4O — CID 111678697

IUPAC1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCCN(C(C)C)C1)NCC(C)Oc1ccc(F)cc1.I
InChIInChI=1S/C20H33FN4O.HI/c1-15(2)25-11-5-6-17(14-25)13-24-20(22-4)23-12-16(3)26-19-9-7-18(21)8-10-19;/h7-10,15-17H,5-6,11-14H2,1-4H3,(H2,22,23,24);1H
InChIKeyMSUVJSSKSKPDDS-UHFFFAOYSA-N
MW492.42 g/mol
LogP3.50
Rot. Bonds7

About 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide

1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111678697) has the molecular formula C20H34FIN4O and a molecular weight of 492.42 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111678697
Molecular FormulaC20H34FIN4O
Molecular Weight492.42 g/mol
Exact Mass492.18
IUPAC Name1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCCN(C(C)C)C1)NCC(C)Oc1ccc(F)cc1.I
InChIInChI=1S/C20H33FN4O.HI/c1-15(2)25-11-5-6-17(14-25)13-24-20(22-4)23-12-16(3)26-19-9-7-18(21)8-10-19;/h7-10,15-17H,5-6,11-14H2,1-4H3,(H2,22,23,24);1H
InChIKeyMSUVJSSKSKPDDS-UHFFFAOYSA-N
XLogP3.50
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.42
LogP ≤ 53.50
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111684912
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111686008
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111678423
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111292154
1-[2-(4-fluorophenoxy)propyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111678803
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 109409727
2-methyl-1-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-propylguanidine;hydroiodide
CID 111228410
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111660052
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111007430
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111347407
1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 110916701
1-[2-(4-chlorophenoxy)propyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111680585

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (CID 111678697) is 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCC1CCCN(C(C)C)C1)NCC(C)Oc1ccc(F)cc1.I.
What is the InChIKey of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is MSUVJSSKSKPDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33FN4O.HI/c1-15(2)25-11-5-6-17(14-25)13-24-20(22-4)23-12-16(3)26-19-9-7-18(21)8-10-19;/h7-10,15-17H,5-6,11-14H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 492.42 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111678697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).