1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C23H30IN5O2 — CID 109461765

IUPAC1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1Cn1cccn1)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C23H29N5O2.HI/c1-24-23(27-21-10-5-11-22(16-21)30-15-7-14-29-2)25-17-19-8-3-4-9-20(19)18-28-13-6-12-26-28;/h3-6,8-13,16H,7,14-15,17-18H2,1-2H3,(H2,24,25,27);1H
InChIKeyXGHONDDZUOBURV-UHFFFAOYSA-N
MW535.43 g/mol
LogP4.15
Rot. Bonds10

About 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109461765) has the molecular formula C23H30IN5O2 and a molecular weight of 535.43 g/mol. Its IUPAC name is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID109461765
Molecular FormulaC23H30IN5O2
Molecular Weight535.43 g/mol
Exact Mass535.14
IUPAC Name1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1Cn1cccn1)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C23H29N5O2.HI/c1-24-23(27-21-10-5-11-22(16-21)30-15-7-14-29-2)25-17-19-8-3-4-9-20(19)18-28-13-6-12-26-28;/h3-6,8-13,16H,7,14-15,17-18H2,1-2H3,(H2,24,25,27);1H
InChIKeyXGHONDDZUOBURV-UHFFFAOYSA-N
XLogP4.15
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.43
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 109461088
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 109460732
1-[(2-methoxyphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109460797
1-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460858
1-[(2-imidazol-1-ylphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109460733
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 109459965
1-[(2-ethoxy-4-pyridinyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109462449
1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461199
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 109460371
1-[(5-ethylthiophen-2-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461157
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111250121
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109461747

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 109461765) is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccccc1Cn1cccn1)Nc1cccc(OCCCOC)c1.I.
What is the InChIKey of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is XGHONDDZUOBURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2.HI/c1-24-23(27-21-10-5-11-22(16-21)30-15-7-14-29-2)25-17-19-8-3-4-9-20(19)18-28-13-6-12-26-28;/h3-6,8-13,16H,7,14-15,17-18H2,1-2H3,(H2,24,25,27);1H.
What are the key properties of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 535.43 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109461765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).