1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C22H33IN6 — CID 111289698

IUPAC1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(N2CCN(C)CC2)nc1)N(C)Cc1ccc(C)cc1.I
InChIInChI=1S/C22H32N6.HI/c1-18-5-7-19(8-6-18)17-27(4)22(23-2)25-16-20-9-10-21(24-15-20)28-13-11-26(3)12-14-28;/h5-10,15H,11-14,16-17H2,1-4H3,(H,23,25);1H
InChIKeyICQLUVKIIOYBEC-UHFFFAOYSA-N
MW508.45 g/mol
LogP2.97
Rot. Bonds5

About 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111289698) has the molecular formula C22H33IN6 and a molecular weight of 508.45 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111289698
Molecular FormulaC22H33IN6
Molecular Weight508.45 g/mol
Exact Mass508.18
IUPAC Name1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(N2CCN(C)CC2)nc1)N(C)Cc1ccc(C)cc1.I
InChIInChI=1S/C22H32N6.HI/c1-18-5-7-19(8-6-18)17-27(4)22(23-2)25-16-20-9-10-21(24-15-20)28-13-11-26(3)12-14-28;/h5-10,15H,11-14,16-17H2,1-4H3,(H,23,25);1H
InChIKeyICQLUVKIIOYBEC-UHFFFAOYSA-N
XLogP2.97
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111307682
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111275434
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111294976
3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289351
1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(6-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 119131545
3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide
CID 111159072
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111277500
1-benzyl-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 110954761
1-benzyl-3-ethyl-1-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 110951878
1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111648775
N,N-dimethyl-4-[[[N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111875213
1-benzyl-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110950477

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111289698) is 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(N2CCN(C)CC2)nc1)N(C)Cc1ccc(C)cc1.I.
What is the InChIKey of 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is ICQLUVKIIOYBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6.HI/c1-18-5-7-19(8-6-18)17-27(4)22(23-2)25-16-20-9-10-21(24-15-20)28-13-11-26(3)12-14-28;/h5-10,15H,11-14,16-17H2,1-4H3,(H,23,25);1H.
What are the key properties of 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 508.45 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111289698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).