1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C18H27ClIN5O — CID 111680479

IUPAC1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)Cn1cccn1)NCC(C)Oc1ccc(Cl)cc1.I
InChIInChI=1S/C18H26ClN5O.HI/c1-14(13-24-10-4-9-23-24)11-21-18(20-3)22-12-15(2)25-17-7-5-16(19)6-8-17;/h4-10,14-15H,11-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyFDCQUPRRSGICNU-UHFFFAOYSA-N
MW491.81 g/mol
LogP3.42
Rot. Bonds8

About 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111680479) has the molecular formula C18H27ClIN5O and a molecular weight of 491.81 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111680479
Molecular FormulaC18H27ClIN5O
Molecular Weight491.81 g/mol
Exact Mass491.09
IUPAC Name1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)Cn1cccn1)NCC(C)Oc1ccc(Cl)cc1.I
InChIInChI=1S/C18H26ClN5O.HI/c1-14(13-24-10-4-9-23-24)11-21-18(20-3)22-12-15(2)25-17-7-5-16(19)6-8-17;/h4-10,14-15H,11-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyFDCQUPRRSGICNU-UHFFFAOYSA-N
XLogP3.42
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.81
LogP ≤ 53.42
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-(2-fluorophenoxy)propyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111684375
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111197250
1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-methylguanidine
CID 111680298
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111182229
1-benzyl-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110954641
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111358453
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111680494
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 75468254
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111217893
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345574
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111685583
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420934

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111680479) is 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide is C/N=C(\NCC(C)Cn1cccn1)NCC(C)Oc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is FDCQUPRRSGICNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN5O.HI/c1-14(13-24-10-4-9-23-24)11-21-18(20-3)22-12-15(2)25-17-7-5-16(19)6-8-17;/h4-10,14-15H,11-13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 491.81 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111680479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).