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

C22H32IN5 — CID 111660008

IUPAC2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccnc(N2CCCC2)c1)NCC(C)c1cccc(C)c1.I
InChIInChI=1S/C22H31N5.HI/c1-17-7-6-8-20(13-17)18(2)15-25-22(23-3)26-16-19-9-10-24-21(14-19)27-11-4-5-12-27;/h6-10,13-14,18H,4-5,11-12,15-16H2,1-3H3,(H2,23,25,26);1H
InChIKeyUUWWKERQMMGLRI-UHFFFAOYSA-N
MW493.44 g/mol
LogP4.08
Rot. Bonds6

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

2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111660008) has the molecular formula C22H32IN5 and a molecular weight of 493.44 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111660008
Molecular FormulaC22H32IN5
Molecular Weight493.44 g/mol
Exact Mass493.17
IUPAC Name2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccnc(N2CCCC2)c1)NCC(C)c1cccc(C)c1.I
InChIInChI=1S/C22H31N5.HI/c1-17-7-6-8-20(13-17)18(2)15-25-22(23-3)26-16-19-9-10-24-21(14-19)27-11-4-5-12-27;/h6-10,13-14,18H,4-5,11-12,15-16H2,1-3H3,(H2,23,25,26);1H
InChIKeyUUWWKERQMMGLRI-UHFFFAOYSA-N
XLogP4.08
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 ≤ 54.08
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-(4-methylphenyl)propyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111622027
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111766174
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111761883
2-methyl-1-[(4-methylphenyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111245535
1-(2-ethylbutyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111891760
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111760424
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111685379
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111937541
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111877876
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111930147
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111685507
2-methyl-1-(2-phenylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111134998

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111660008) is 2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccnc(N2CCCC2)c1)NCC(C)c1cccc(C)c1.I.
What is the InChIKey of 2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is UUWWKERQMMGLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5.HI/c1-17-7-6-8-20(13-17)18(2)15-25-22(23-3)26-16-19-9-10-24-21(14-19)27-11-4-5-12-27;/h6-10,13-14,18H,4-5,11-12,15-16H2,1-3H3,(H2,23,25,26);1H.
What are the key properties of 2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 493.44 g/mol, XLogP of 4.08, 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-(3-methylphenyl)propyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111660008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).