2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide

C20H29IN6 — CID 111049009

IUPAC2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
SMILESCN1CCN(c2cc(C/N=C(\N)NCCc3ccccc3)ccn2)CC1.I
InChIInChI=1S/C20H28N6.HI/c1-25-11-13-26(14-12-25)19-15-18(8-9-22-19)16-24-20(21)23-10-7-17-5-3-2-4-6-17;/h2-6,8-9,15H,7,10-14,16H2,1H3,(H3,21,23,24);1H
InChIKeyDSTVWGYDLZRVAT-UHFFFAOYSA-N
MW480.40 g/mol
LogP2.10
Rot. Bonds6

About 2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide

2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111049009) has the molecular formula C20H29IN6 and a molecular weight of 480.40 g/mol. Its IUPAC name is 2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111049009
Molecular FormulaC20H29IN6
Molecular Weight480.40 g/mol
Exact Mass480.15
IUPAC Name2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
SMILESCN1CCN(c2cc(C/N=C(\N)NCCc3ccccc3)ccn2)CC1.I
InChIInChI=1S/C20H28N6.HI/c1-25-11-13-26(14-12-25)19-15-18(8-9-22-19)16-24-20(21)23-10-7-17-5-3-2-4-6-17;/h2-6,8-9,15H,7,10-14,16H2,1H3,(H3,21,23,24);1H
InChIKeyDSTVWGYDLZRVAT-UHFFFAOYSA-N
XLogP2.10
TPSA69.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.40
LogP ≤ 52.10
H-Bond Donors ≤ 52
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

2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(2-phenylethyl)guanidine
CID 111049010
1-(2-phenylethyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041383
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111049029
1-hexyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111049024
1-(3-ethoxypropyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111049036
2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-propan-2-ylguanidine
CID 111049026
2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111049069
1-(6-methylheptan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111049027
1-(3-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111048994
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193968
2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-octylguanidine;hydroiodide
CID 111086960
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111049072

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide (CID 111049009) is 2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide is CN1CCN(c2cc(C/N=C(\N)NCCc3ccccc3)ccn2)CC1.I.
What is the InChIKey of 2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is DSTVWGYDLZRVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6.HI/c1-25-11-13-26(14-12-25)19-15-18(8-9-22-19)16-24-20(21)23-10-7-17-5-3-2-4-6-17;/h2-6,8-9,15H,7,10-14,16H2,1H3,(H3,21,23,24);1H.
What are the key properties of 2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 480.40 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111049009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).