2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

C22H32IN5 — CID 111947768

IUPAC2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccnc(N2CCCC2)c1)NCC(C)(C)c1ccccc1.I
InChIInChI=1S/C22H31N5.HI/c1-22(2,19-9-5-4-6-10-19)17-26-21(23-3)25-16-18-11-12-24-20(15-18)27-13-7-8-14-27;/h4-6,9-12,15H,7-8,13-14,16-17H2,1-3H3,(H2,23,25,26);1H
InChIKeyPYNHOTQJKIKAAL-UHFFFAOYSA-N
MW493.44 g/mol
LogP3.94
Rot. Bonds6

About 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111947768) has the molecular formula C22H32IN5 and a molecular weight of 493.44 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111947768
Molecular FormulaC22H32IN5
Molecular Weight493.44 g/mol
Exact Mass493.17
IUPAC Name2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccnc(N2CCCC2)c1)NCC(C)(C)c1ccccc1.I
InChIInChI=1S/C22H31N5.HI/c1-22(2,19-9-5-4-6-10-19)17-26-21(23-3)25-16-18-11-12-24-20(15-18)27-13-7-8-14-27;/h4-6,9-12,15H,7-8,13-14,16-17H2,1-3H3,(H2,23,25,26);1H
InChIKeyPYNHOTQJKIKAAL-UHFFFAOYSA-N
XLogP3.94
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-phenylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111134998
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111694332
2-methyl-1-[(4-methylphenyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111245535
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111174635
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111766174
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111877876
2-methyl-1-(2-phenylsulfanylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111372413
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111218236
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111760424
1-butyl-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111150623
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111761883
1-(2-ethylbutyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111891760

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111947768) is 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccnc(N2CCCC2)c1)NCC(C)(C)c1ccccc1.I.
What is the InChIKey of 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is PYNHOTQJKIKAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5.HI/c1-22(2,19-9-5-4-6-10-19)17-26-21(23-3)25-16-18-11-12-24-20(15-18)27-13-7-8-14-27;/h4-6,9-12,15H,7-8,13-14,16-17H2,1-3H3,(H2,23,25,26);1H.
What are the key properties of 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 493.44 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111947768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).