1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide

C21H34IN5O — CID 109404444

IUPAC1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
SMILESCCc1nn(C)c(CC)c1CN/C(=N\C)NCC(C)Oc1cccc(C)c1.I
InChIInChI=1S/C21H33N5O.HI/c1-7-19-18(20(8-2)26(6)25-19)14-24-21(22-5)23-13-16(4)27-17-11-9-10-15(3)12-17;/h9-12,16H,7-8,13-14H2,1-6H3,(H2,22,23,24);1H
InChIKeyUHVUFRYHBHRSFJ-UHFFFAOYSA-N
MW499.44 g/mol
LogP3.60
Rot. Bonds8

About 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide

1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide (PubChem CID 109404444) has the molecular formula C21H34IN5O and a molecular weight of 499.44 g/mol. Its IUPAC name is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
PubChem CID109404444
Molecular FormulaC21H34IN5O
Molecular Weight499.44 g/mol
Exact Mass499.18
IUPAC Name1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
SMILESCCc1nn(C)c(CC)c1CN/C(=N\C)NCC(C)Oc1cccc(C)c1.I
InChIInChI=1S/C21H33N5O.HI/c1-7-19-18(20(8-2)26(6)25-19)14-24-21(22-5)23-13-16(4)27-17-11-9-10-15(3)12-17;/h9-12,16H,7-8,13-14H2,1-6H3,(H2,22,23,24);1H
InChIKeyUHVUFRYHBHRSFJ-UHFFFAOYSA-N
XLogP3.60
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 53.60
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-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 109404403
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine
CID 109404455
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685206
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111685583
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 109404446
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 109402720
1-[2-(diethylamino)-2-phenylethyl]-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide
CID 109401020
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111685465
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111685619
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686023
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111501853
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686083

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide (CID 109404444) is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide is CCc1nn(C)c(CC)c1CN/C(=N\C)NCC(C)Oc1cccc(C)c1.I.
What is the InChIKey of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide?
The InChIKey is UHVUFRYHBHRSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O.HI/c1-7-19-18(20(8-2)26(6)25-19)14-24-21(22-5)23-13-16(4)27-17-11-9-10-15(3)12-17;/h9-12,16H,7-8,13-14H2,1-6H3,(H2,22,23,24);1H.
What are the key properties of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide?
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 499.44 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109404444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).