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

C25H37IN4O2 — CID 111047461

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/Cc2ccccc2CN2CCCC(C)C2)cc1OC.I
InChIInChI=1S/C25H36N4O2.HI/c1-19-7-6-14-29(17-19)18-22-9-5-4-8-21(22)16-28-25(26)27-13-12-20-10-11-23(30-2)24(15-20)31-3;/h4-5,8-11,15,19H,6-7,12-14,16-18H2,1-3H3,(H3,26,27,28);1H
InChIKeyRKWITTKSQAZHOA-UHFFFAOYSA-N
MW552.50 g/mol
LogP4.20
Rot. Bonds9

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111047461) has the molecular formula C25H37IN4O2 and a molecular weight of 552.50 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111047461
Molecular FormulaC25H37IN4O2
Molecular Weight552.50 g/mol
Exact Mass552.20
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/Cc2ccccc2CN2CCCC(C)C2)cc1OC.I
InChIInChI=1S/C25H36N4O2.HI/c1-19-7-6-14-29(17-19)18-22-9-5-4-8-21(22)16-28-25(26)27-13-12-20-10-11-23(30-2)24(15-20)31-3;/h4-5,8-11,15,19H,6-7,12-14,16-18H2,1-3H3,(H3,26,27,28);1H
InChIKeyRKWITTKSQAZHOA-UHFFFAOYSA-N
XLogP4.20
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.50
LogP ≤ 54.20
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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111056848
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053926
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111087122
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111034463
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111038122
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-ethoxyphenyl)methyl]guanidine;hydroiodide
CID 111044283
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-ethylpiperidin-3-yl)methyl]guanidine
CID 111084259
1-(2,5-dimethoxyphenyl)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047419
1-[2-(4-methoxyphenyl)ethyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 47086555
2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111047412
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 30137323
2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111053496

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111047461) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is COc1ccc(CCN/C(N)=N/Cc2ccccc2CN2CCCC(C)C2)cc1OC.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is RKWITTKSQAZHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2.HI/c1-19-7-6-14-29(17-19)18-22-9-5-4-8-21(22)16-28-25(26)27-13-12-20-10-11-23(30-2)24(15-20)31-3;/h4-5,8-11,15,19H,6-7,12-14,16-18H2,1-3H3,(H3,26,27,28);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 552.50 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111047461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).