2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide

C18H27IN6O — CID 111039457

IUPAC2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN1CCOCC1)NCc1cnn(-c2ccccc2)c1.I
InChIInChI=1S/C18H26N6O.HI/c1-19-18(20-7-8-23-9-11-25-12-10-23)21-13-16-14-22-24(15-16)17-5-3-2-4-6-17;/h2-6,14-15H,7-13H2,1H3,(H2,19,20,21);1H
InChIKeyXLEDGDHBEYPGJU-UHFFFAOYSA-N
MW470.36 g/mol
LogP1.49
Rot. Bonds6

About 2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide

2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111039457) has the molecular formula C18H27IN6O and a molecular weight of 470.36 g/mol. Its IUPAC name is 2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111039457
Molecular FormulaC18H27IN6O
Molecular Weight470.36 g/mol
Exact Mass470.13
IUPAC Name2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN1CCOCC1)NCc1cnn(-c2ccccc2)c1.I
InChIInChI=1S/C18H26N6O.HI/c1-19-18(20-7-8-23-9-11-25-12-10-23)21-13-16-14-22-24(15-16)17-5-3-2-4-6-17;/h2-6,14-15H,7-13H2,1H3,(H2,19,20,21);1H
InChIKeyXLEDGDHBEYPGJU-UHFFFAOYSA-N
XLogP1.49
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.36
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-morpholin-4-ylethyl)-3-[(1-phenyltriazol-4-yl)methyl]guanidine;hydroiodide
CID 86778830
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111931142
2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111135340
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propylguanidine
CID 111227893
1-butyl-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111151025
1-hexyl-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111161492
2-methyl-1-pentyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111129535
2-methyl-1-(2-morpholin-4-ylethyl)-3-(pyridin-3-ylmethyl)guanidine
CID 111023394
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111353921
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111700236
2-methyl-1-(2-morpholin-4-ylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111066069
2-methyl-1-(2-morpholin-4-ylethyl)-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111051711

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111039457) is 2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCN1CCOCC1)NCc1cnn(-c2ccccc2)c1.I.
What is the InChIKey of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is XLEDGDHBEYPGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O.HI/c1-19-18(20-7-8-23-9-11-25-12-10-23)21-13-16-14-22-24(15-16)17-5-3-2-4-6-17;/h2-6,14-15H,7-13H2,1H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 470.36 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111039457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).