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

C22H33IN6O2 — CID 111049029

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/Cc2ccnc(N3CCN(C)CC3)c2)cc1OC.I
InChIInChI=1S/C22H32N6O2.HI/c1-27-10-12-28(13-11-27)21-15-18(7-8-24-21)16-26-22(23)25-9-6-17-4-5-19(29-2)20(14-17)30-3;/h4-5,7-8,14-15H,6,9-13,16H2,1-3H3,(H3,23,25,26);1H
InChIKeyHIPDIXXGFHWOSL-UHFFFAOYSA-N
MW540.45 g/mol
LogP2.12
Rot. Bonds8

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111049029) has the molecular formula C22H33IN6O2 and a molecular weight of 540.45 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111049029
Molecular FormulaC22H33IN6O2
Molecular Weight540.45 g/mol
Exact Mass540.17
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/Cc2ccnc(N3CCN(C)CC3)c2)cc1OC.I
InChIInChI=1S/C22H32N6O2.HI/c1-27-10-12-28(13-11-27)21-15-18(7-8-24-21)16-26-22(23)25-9-6-17-4-5-19(29-2)20(14-17)30-3;/h4-5,7-8,14-15H,6,9-13,16H2,1-3H3,(H3,23,25,26);1H
InChIKeyHIPDIXXGFHWOSL-UHFFFAOYSA-N
XLogP2.12
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.45
LogP ≤ 52.12
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-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111049069
2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111049009
2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(2-phenylethyl)guanidine
CID 111049010
2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111041440
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-(2-phenylethyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041383
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111241420
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111071061
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111241421
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111042024

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide (CID 111049029) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide is COc1ccc(CCN/C(N)=N/Cc2ccnc(N3CCN(C)CC3)c2)cc1OC.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is HIPDIXXGFHWOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2.HI/c1-27-10-12-28(13-11-27)21-15-18(7-8-24-21)16-26-22(23)25-9-6-17-4-5-19(29-2)20(14-17)30-3;/h4-5,7-8,14-15H,6,9-13,16H2,1-3H3,(H3,23,25,26);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111049029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).