2-[(4-methylphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)-3-phenylguanidine;hydroiodide

C22H29IN4O — CID 111058335

IUPAC2-[(4-methylphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)-3-phenylguanidine;hydroiodide
SMILESCc1ccc(C/N=C(\NCC(=O)N2CCCCC2)Nc2ccccc2)cc1.I
InChIInChI=1S/C22H28N4O.HI/c1-18-10-12-19(13-11-18)16-23-22(25-20-8-4-2-5-9-20)24-17-21(27)26-14-6-3-7-15-26;/h2,4-5,8-13H,3,6-7,14-17H2,1H3,(H2,23,24,25);1H
InChIKeyPBWSVKSCYYZDHM-UHFFFAOYSA-N
MW492.41 g/mol
LogP4.18
Rot. Bonds5

About 2-[(4-methylphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)-3-phenylguanidine;hydroiodide

2-[(4-methylphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)-3-phenylguanidine;hydroiodide (PubChem CID 111058335) has the molecular formula C22H29IN4O and a molecular weight of 492.41 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)-3-phenylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)-3-phenylguanidine;hydroiodide
PubChem CID111058335
Molecular FormulaC22H29IN4O
Molecular Weight492.41 g/mol
Exact Mass492.14
IUPAC Name2-[(4-methylphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)-3-phenylguanidine;hydroiodide
SMILESCc1ccc(C/N=C(\NCC(=O)N2CCCCC2)Nc2ccccc2)cc1.I
InChIInChI=1S/C22H28N4O.HI/c1-18-10-12-19(13-11-18)16-23-22(25-20-8-4-2-5-9-20)24-17-21(27)26-14-6-3-7-15-26;/h2,4-5,8-13H,3,6-7,14-17H2,1H3,(H2,23,24,25);1H
InChIKeyPBWSVKSCYYZDHM-UHFFFAOYSA-N
XLogP4.18
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylacetamide
CID 111032184
1-[2-(azepan-1-yl)-2-oxoethyl]-3-phenylurea
CID 24583495
1-amino-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 116512555
2-[(4-methylphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide
CID 111086792
1-ethyl-2-[(3-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111900452
1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111928621
1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111410969
1-cyclohexyl-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 3710493
2-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-3-yl)methyl]-3-phenylguanidine;hydroiodide
CID 111065363
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243554
2-[(4-methylphenyl)methyl]-1-phenyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111804079
2-benzyl-1,1-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111040318

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)-3-phenylguanidine;hydroiodide?
The IUPAC name of 2-[(4-methylphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)-3-phenylguanidine;hydroiodide (CID 111058335) is 2-[(4-methylphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)-3-phenylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)-3-phenylguanidine;hydroiodide?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)-3-phenylguanidine;hydroiodide is Cc1ccc(C/N=C(\NCC(=O)N2CCCCC2)Nc2ccccc2)cc1.I.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)-3-phenylguanidine;hydroiodide?
The InChIKey is PBWSVKSCYYZDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O.HI/c1-18-10-12-19(13-11-18)16-23-22(25-20-8-4-2-5-9-20)24-17-21(27)26-14-6-3-7-15-26;/h2,4-5,8-13H,3,6-7,14-17H2,1H3,(H2,23,24,25);1H.
What are the key properties of 2-[(4-methylphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)-3-phenylguanidine;hydroiodide?
2-[(4-methylphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)-3-phenylguanidine;hydroiodide has a molecular weight of 492.41 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)-3-phenylguanidine;hydroiodide is sourced from PubChem (CID 111058335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).