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

C21H31IN6O2 — CID 111049069

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCc2ccnc(N3CCN(C)CC3)c2)cc1OC.I
InChIInChI=1S/C21H30N6O2.HI/c1-26-8-10-27(11-9-26)20-13-17(6-7-23-20)15-25-21(22)24-14-16-4-5-18(28-2)19(12-16)29-3;/h4-7,12-13H,8-11,14-15H2,1-3H3,(H3,22,24,25);1H
InChIKeyFIOXTARWKZSYNA-UHFFFAOYSA-N
MW526.42 g/mol
LogP2.07
Rot. Bonds7

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

2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111049069) has the molecular formula C21H31IN6O2 and a molecular weight of 526.42 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111049069
Molecular FormulaC21H31IN6O2
Molecular Weight526.42 g/mol
Exact Mass526.16
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCc2ccnc(N3CCN(C)CC3)c2)cc1OC.I
InChIInChI=1S/C21H30N6O2.HI/c1-26-8-10-27(11-9-26)20-13-17(6-7-23-20)15-25-21(22)24-14-16-4-5-18(28-2)19(12-16)29-3;/h4-7,12-13H,8-11,14-15H2,1-3H3,(H3,22,24,25);1H
InChIKeyFIOXTARWKZSYNA-UHFFFAOYSA-N
XLogP2.07
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(3,4-dimethoxyphenyl)methyl]-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111041440
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111049029
2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111049009
1-[(3,4-dimethoxyphenyl)methyl]-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111053340
2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(2-phenylethyl)guanidine
CID 111049010
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
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111182107
1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111201850
1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine
CID 111201990
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111071061

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide (CID 111049069) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide is COc1ccc(C/N=C(\N)NCc2ccnc(N3CCN(C)CC3)c2)cc1OC.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is FIOXTARWKZSYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2.HI/c1-26-8-10-27(11-9-26)20-13-17(6-7-23-20)15-25-21(22)24-14-16-4-5-18(28-2)19(12-16)29-3;/h4-7,12-13H,8-11,14-15H2,1-3H3,(H3,22,24,25);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111049069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).