1-(2,5-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide

C17H29IN4O2 — CID 111056693

IUPAC1-(2,5-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/CCN2CCC(C)CC2)c1.I
InChIInChI=1S/C17H28N4O2.HI/c1-13-6-9-21(10-7-13)11-8-19-17(18)20-15-12-14(22-2)4-5-16(15)23-3;/h4-5,12-13H,6-11H2,1-3H3,(H3,18,19,20);1H
InChIKeySBULSRJTFSMYBO-UHFFFAOYSA-N
MW448.35 g/mol
LogP2.78
Rot. Bonds6

About 1-(2,5-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide

1-(2,5-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111056693) has the molecular formula C17H29IN4O2 and a molecular weight of 448.35 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
PubChem CID111056693
Molecular FormulaC17H29IN4O2
Molecular Weight448.35 g/mol
Exact Mass448.13
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/CCN2CCC(C)CC2)c1.I
InChIInChI=1S/C17H28N4O2.HI/c1-13-6-9-21(10-7-13)11-8-19-17(18)20-15-12-14(22-2)4-5-16(15)23-3;/h4-5,12-13H,6-11H2,1-3H3,(H3,18,19,20);1H
InChIKeySBULSRJTFSMYBO-UHFFFAOYSA-N
XLogP2.78
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 52.78
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-(2,5-dimethoxyphenyl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111071042
1-(2,5-dimethoxyphenyl)-2-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047075
1-(2,5-dimethoxyphenyl)-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]guanidine;hydroiodide
CID 111040720
1-(2,5-dimethoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111091666
1-(2,5-dimethoxyphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111084546
1-(3,4-dimethoxyphenyl)-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111059687
1-(2,5-dimethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061953
1-(2,5-dimethoxyphenyl)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047419
1-(2,5-dimethoxyphenyl)-2-[2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111056619
1-(2,5-dimethoxyphenyl)-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]guanidine
CID 111805716
2-[2-[cyclohexyl(methyl)amino]ethyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111057300
1-(2,5-dimethoxyphenyl)-2-(4-methylpentyl)guanidine;hydroiodide
CID 111054914

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide (CID 111056693) is 1-(2,5-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide is COc1ccc(OC)c(N/C(N)=N/CCN2CCC(C)CC2)c1.I.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is SBULSRJTFSMYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2.HI/c1-13-6-9-21(10-7-13)11-8-19-17(18)20-15-12-14(22-2)4-5-16(15)23-3;/h4-5,12-13H,6-11H2,1-3H3,(H3,18,19,20);1H.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
1-(2,5-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 448.35 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111056693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).