1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

C25H35IN4O3 — CID 111678929

IUPAC1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C(=O)N2CCCCC2)cc1)NCC(C)Oc1cccc(OC)c1.I
InChIInChI=1S/C25H34N4O3.HI/c1-19(32-23-9-7-8-22(16-23)31-3)17-27-25(26-2)28-18-20-10-12-21(13-11-20)24(30)29-14-5-4-6-15-29;/h7-13,16,19H,4-6,14-15,17-18H2,1-3H3,(H2,26,27,28);1H
InChIKeySQFDEQLQHBNXON-UHFFFAOYSA-N
MW566.48 g/mol
LogP4.07
Rot. Bonds8

About 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111678929) has the molecular formula C25H35IN4O3 and a molecular weight of 566.48 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111678929
Molecular FormulaC25H35IN4O3
Molecular Weight566.48 g/mol
Exact Mass566.18
IUPAC Name1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C(=O)N2CCCCC2)cc1)NCC(C)Oc1cccc(OC)c1.I
InChIInChI=1S/C25H34N4O3.HI/c1-19(32-23-9-7-8-22(16-23)31-3)17-27-25(26-2)28-18-20-10-12-21(13-11-20)24(30)29-14-5-4-6-15-29;/h7-13,16,19H,4-6,14-15,17-18H2,1-3H3,(H2,26,27,28);1H
InChIKeySQFDEQLQHBNXON-UHFFFAOYSA-N
XLogP4.07
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.48
LogP ≤ 54.07
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

2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111685162
N-ethyl-4-[[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111679706
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111640775
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111679437
1-benzyl-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110953717
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111250362
1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine
CID 111680068
1-(2-ethylbutyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111891073
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111684717
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111709753
methyl 2-methoxy-5-[[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111679951
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111231046

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (CID 111678929) is 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(C(=O)N2CCCCC2)cc1)NCC(C)Oc1cccc(OC)c1.I.
What is the InChIKey of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is SQFDEQLQHBNXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3.HI/c1-19(32-23-9-7-8-22(16-23)31-3)17-27-25(26-2)28-18-20-10-12-21(13-11-20)24(30)29-14-5-4-6-15-29;/h7-13,16,19H,4-6,14-15,17-18H2,1-3H3,(H2,26,27,28);1H.
What are the key properties of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 566.48 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111678929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).