1-(2,2-diphenylethyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide

C25H38IN5 — CID 111356839

IUPAC1-(2,2-diphenylethyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCC(C)CN1CCN(C)CC1)NCC(c1ccccc1)c1ccccc1.I
InChIInChI=1S/C25H37N5.HI/c1-21(20-30-16-14-29(3)15-17-30)18-27-25(26-2)28-19-24(22-10-6-4-7-11-22)23-12-8-5-9-13-23;/h4-13,21,24H,14-20H2,1-3H3,(H2,26,27,28);1H
InChIKeyIITNNWGYVIIAPO-UHFFFAOYSA-N
MW535.52 g/mol
LogP3.48
Rot. Bonds8

About 1-(2,2-diphenylethyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-(2,2-diphenylethyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111356839) has the molecular formula C25H38IN5 and a molecular weight of 535.52 g/mol. Its IUPAC name is 1-(2,2-diphenylethyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,2-diphenylethyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111356839
Molecular FormulaC25H38IN5
Molecular Weight535.52 g/mol
Exact Mass535.22
IUPAC Name1-(2,2-diphenylethyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCC(C)CN1CCN(C)CC1)NCC(c1ccccc1)c1ccccc1.I
InChIInChI=1S/C25H37N5.HI/c1-21(20-30-16-14-29(3)15-17-30)18-27-25(26-2)28-19-24(22-10-6-4-7-11-22)23-12-8-5-9-13-23;/h4-13,21,24H,14-20H2,1-3H3,(H2,26,27,28);1H
InChIKeyIITNNWGYVIIAPO-UHFFFAOYSA-N
XLogP3.48
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.52
LogP ≤ 53.48
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-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-phenylethyl)guanidine
CID 110949950
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326758
1-(3,3-diphenylpropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111233702
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359063
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417474
1-(2,2-diphenylethyl)-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111356841
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(2-methylphenyl)methyl]guanidine
CID 111359064
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111857286
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259950
1-[2-(diethylamino)-2-phenylethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111011230
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954054
1-(2,2-diphenylethyl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111357295

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diphenylethyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,2-diphenylethyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111356839) is 1-(2,2-diphenylethyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,2-diphenylethyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,2-diphenylethyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is C/N=C(/NCC(C)CN1CCN(C)CC1)NCC(c1ccccc1)c1ccccc1.I.
What is the InChIKey of 1-(2,2-diphenylethyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is IITNNWGYVIIAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5.HI/c1-21(20-30-16-14-29(3)15-17-30)18-27-25(26-2)28-19-24(22-10-6-4-7-11-22)23-12-8-5-9-13-23;/h4-13,21,24H,14-20H2,1-3H3,(H2,26,27,28);1H.
What are the key properties of 1-(2,2-diphenylethyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
1-(2,2-diphenylethyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 535.52 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diphenylethyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111356839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).