2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide

C21H33IN6 — CID 111797049

IUPAC2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCN1CCCCC1C)NCc1cccc(-n2cccn2)c1.I
InChIInChI=1S/C21H32N6.HI/c1-18-8-3-4-13-26(18)14-6-11-23-21(22-2)24-17-19-9-5-10-20(16-19)27-15-7-12-25-27;/h5,7,9-10,12,15-16,18H,3-4,6,8,11,13-14,17H2,1-2H3,(H2,22,23,24);1H
InChIKeyPUCUDDSGZRGDQK-UHFFFAOYSA-N
MW496.44 g/mol
LogP3.42
Rot. Bonds7

About 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide

2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111797049) has the molecular formula C21H33IN6 and a molecular weight of 496.44 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID111797049
Molecular FormulaC21H33IN6
Molecular Weight496.44 g/mol
Exact Mass496.18
IUPAC Name2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCN1CCCCC1C)NCc1cccc(-n2cccn2)c1.I
InChIInChI=1S/C21H32N6.HI/c1-18-8-3-4-13-26(18)14-6-11-23-21(22-2)24-17-19-9-5-10-20(16-19)27-15-7-12-25-27;/h5,7,9-10,12,15-16,18H,3-4,6,8,11,13-14,17H2,1-2H3,(H2,22,23,24);1H
InChIKeyPUCUDDSGZRGDQK-UHFFFAOYSA-N
XLogP3.42
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 53.42
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

2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111370535
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111371511
1-benzyl-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110952785
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111371162
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111249000
2-methyl-1-pentyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine
CID 111792083
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111797054
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111371319
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111767252
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851165
2-methyl-N-[3-[[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111370976
2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370802

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (CID 111797049) is 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCCN1CCCCC1C)NCc1cccc(-n2cccn2)c1.I.
What is the InChIKey of 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is PUCUDDSGZRGDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6.HI/c1-18-8-3-4-13-26(18)14-6-11-23-21(22-2)24-17-19-9-5-10-20(16-19)27-15-7-12-25-27;/h5,7,9-10,12,15-16,18H,3-4,6,8,11,13-14,17H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 496.44 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111797049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).