2-[(4-methylphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide

C22H31IN4 — CID 111086792

IUPAC2-[(4-methylphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide
SMILESCc1ccc(C/N=C(\NCC2CCN(C)CC2)Nc2ccccc2)cc1.I
InChIInChI=1S/C22H30N4.HI/c1-18-8-10-19(11-9-18)16-23-22(25-21-6-4-3-5-7-21)24-17-20-12-14-26(2)15-13-20;/h3-11,20H,12-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyDPCNQMHGZZGRCY-UHFFFAOYSA-N
MW478.42 g/mol
LogP4.51
Rot. Bonds5

About 2-[(4-methylphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide

2-[(4-methylphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide (PubChem CID 111086792) has the molecular formula C22H31IN4 and a molecular weight of 478.42 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide
PubChem CID111086792
Molecular FormulaC22H31IN4
Molecular Weight478.42 g/mol
Exact Mass478.16
IUPAC Name2-[(4-methylphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide
SMILESCc1ccc(C/N=C(\NCC2CCN(C)CC2)Nc2ccccc2)cc1.I
InChIInChI=1S/C22H30N4.HI/c1-18-8-10-19(11-9-18)16-23-22(25-21-6-4-3-5-7-21)24-17-20-12-14-26(2)15-13-20;/h3-11,20H,12-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyDPCNQMHGZZGRCY-UHFFFAOYSA-N
XLogP4.51
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 54.51
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-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-3-yl)methyl]-3-phenylguanidine;hydroiodide
CID 111065363
2-[(4-methylphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide
CID 111090200
1-[(1,1-dioxothian-4-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 109467712
1-[(4-methylmorpholin-2-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 111091312
1-cyclohexyl-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 3710493
2-[(4-methylphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)-3-phenylguanidine;hydroiodide
CID 111058335
1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111244229
1-[[2-(hydroxymethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111077332
1-amino-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 116512555
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111092895
2-[(4-methylphenyl)methyl]-1-phenyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111804079
N-cyclopropyl-4-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]butanamide
CID 111066149

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide?
The IUPAC name of 2-[(4-methylphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide (CID 111086792) is 2-[(4-methylphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide is Cc1ccc(C/N=C(\NCC2CCN(C)CC2)Nc2ccccc2)cc1.I.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide?
The InChIKey is DPCNQMHGZZGRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4.HI/c1-18-8-10-19(11-9-18)16-23-22(25-21-6-4-3-5-7-21)24-17-20-12-14-26(2)15-13-20;/h3-11,20H,12-17H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-[(4-methylphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide?
2-[(4-methylphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide has a molecular weight of 478.42 g/mol, XLogP of 4.51, 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-[(1-methylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide is sourced from PubChem (CID 111086792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).