1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C17H25ClIN5O — CID 111691053

IUPAC1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCC(OC)c1cccc(Cl)c1.I
InChIInChI=1S/C17H24ClN5O.HI/c1-19-17(20-8-4-10-23-11-5-9-22-23)21-13-16(24-2)14-6-3-7-15(18)12-14;/h3,5-7,9,11-12,16H,4,8,10,13H2,1-2H3,(H2,19,20,21);1H
InChIKeyUFJIFCHQRYPJEQ-UHFFFAOYSA-N
MW477.78 g/mol
LogP3.10
Rot. Bonds8

About 1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111691053) has the molecular formula C17H25ClIN5O and a molecular weight of 477.78 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111691053
Molecular FormulaC17H25ClIN5O
Molecular Weight477.78 g/mol
Exact Mass477.08
IUPAC Name1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCC(OC)c1cccc(Cl)c1.I
InChIInChI=1S/C17H24ClN5O.HI/c1-19-17(20-8-4-10-23-11-5-9-22-23)21-13-16(24-2)14-6-3-7-15(18)12-14;/h3,5-7,9,11-12,16H,4,8,10,13H2,1-2H3,(H2,19,20,21);1H
InChIKeyUFJIFCHQRYPJEQ-UHFFFAOYSA-N
XLogP3.10
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.78
LogP ≤ 53.10
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'}

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Related Compounds

1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111691066
1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111691108
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111708880
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111309675
1-[2-(diethylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904245
1-[2-(3-chlorophenyl)-2-methoxyethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111500590
1-(5-methoxypentyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905075
1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111691083
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111358453
1-[3-(dipropylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905704
1-[2-(3-chlorophenyl)-2-methoxyethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111500591
1-(3-chlorophenyl)-N-(3-pyrazol-1-ylpropyl)propan-1-amine
CID 112696022

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111691053) is 1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is C/N=C(\NCCCn1cccn1)NCC(OC)c1cccc(Cl)c1.I.
What is the InChIKey of 1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is UFJIFCHQRYPJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN5O.HI/c1-19-17(20-8-4-10-23-11-5-9-22-23)21-13-16(24-2)14-6-3-7-15(18)12-14;/h3,5-7,9,11-12,16H,4,8,10,13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 477.78 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111691053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).