1-(2,5-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide

C21H36IN5O2 — CID 111821109

IUPAC1-(2,5-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/CC2(N3CCCCC3)CCN(C)CC2)c1.I
InChIInChI=1S/C21H35N5O2.HI/c1-25-13-9-21(10-14-25,26-11-5-4-6-12-26)16-23-20(22)24-18-15-17(27-2)7-8-19(18)28-3;/h7-8,15H,4-6,9-14,16H2,1-3H3,(H3,22,23,24);1H
InChIKeyWKUNRVLIYPNHAK-UHFFFAOYSA-N
MW517.46 g/mol
LogP3.00
Rot. Bonds6

About 1-(2,5-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide

1-(2,5-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111821109) has the molecular formula C21H36IN5O2 and a molecular weight of 517.46 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID111821109
Molecular FormulaC21H36IN5O2
Molecular Weight517.46 g/mol
Exact Mass517.19
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/CC2(N3CCCCC3)CCN(C)CC2)c1.I
InChIInChI=1S/C21H35N5O2.HI/c1-25-13-9-21(10-14-25,26-11-5-4-6-12-26)16-23-20(22)24-18-15-17(27-2)7-8-19(18)28-3;/h7-8,15H,4-6,9-14,16H2,1-3H3,(H3,22,23,24);1H
InChIKeyWKUNRVLIYPNHAK-UHFFFAOYSA-N
XLogP3.00
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111821084
1-(2,5-dimethoxyphenyl)-2-[(1-propoxycyclohexyl)methyl]guanidine
CID 111823259
1-(2,5-dimethoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111058327
1-(2,5-dimethoxyphenyl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111071042
2-[2-(azepan-1-yl)-3-methylbutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111042316
1-(2,5-dimethoxyphenyl)-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide
CID 111078988
1-(2,5-dimethoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111091666
1-(2-methoxyphenyl)-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
CID 111067593
1-(2,5-dimethoxyphenyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111036766
1-(2,5-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111056693
1-(2,5-dimethoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 119120385
1-(2,5-dimethoxyphenyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111022958

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111821109) is 1-(2,5-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide is COc1ccc(OC)c(N/C(N)=N/CC2(N3CCCCC3)CCN(C)CC2)c1.I.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is WKUNRVLIYPNHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2.HI/c1-25-13-9-21(10-14-25,26-11-5-4-6-12-26)16-23-20(22)24-18-15-17(27-2)7-8-19(18)28-3;/h7-8,15H,4-6,9-14,16H2,1-3H3,(H3,22,23,24);1H.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?
1-(2,5-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 517.46 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111821109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).