1-(3,4-dimethoxyphenyl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide

C19H34IN5O2 — CID 111070455

IUPAC1-(3,4-dimethoxyphenyl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
SMILESCCN1CCN(CC(C)C/N=C(\N)Nc2ccc(OC)c(OC)c2)CC1.I
InChIInChI=1S/C19H33N5O2.HI/c1-5-23-8-10-24(11-9-23)14-15(2)13-21-19(20)22-16-6-7-17(25-3)18(12-16)26-4;/h6-7,12,15H,5,8-11,13-14H2,1-4H3,(H3,20,21,22);1H
InChIKeyLZDKPRAOJVMWQT-UHFFFAOYSA-N
MW491.42 g/mol
LogP2.32
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide

1-(3,4-dimethoxyphenyl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide (PubChem CID 111070455) has the molecular formula C19H34IN5O2 and a molecular weight of 491.42 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
PubChem CID111070455
Molecular FormulaC19H34IN5O2
Molecular Weight491.42 g/mol
Exact Mass491.18
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
SMILESCCN1CCN(CC(C)C/N=C(\N)Nc2ccc(OC)c(OC)c2)CC1.I
InChIInChI=1S/C19H33N5O2.HI/c1-5-23-8-10-24(11-9-23)14-15(2)13-21-19(20)22-16-6-7-17(25-3)18(12-16)26-4;/h6-7,12,15H,5,8-11,13-14H2,1-4H3,(H3,20,21,22);1H
InChIKeyLZDKPRAOJVMWQT-UHFFFAOYSA-N
XLogP2.32
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 52.32
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-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111074678
1-(3,4-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111057206
2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111070469
2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-phenylguanidine
CID 110927374
1-(3,4-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111074659
1-(4-methoxyphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111074647
1-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111055123
methyl 3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111097462
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111070331
2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine
CID 111757672
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111074690
2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 110927369

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide (CID 111070455) is 1-(3,4-dimethoxyphenyl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide is CCN1CCN(CC(C)C/N=C(\N)Nc2ccc(OC)c(OC)c2)CC1.I.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide?
The InChIKey is LZDKPRAOJVMWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2.HI/c1-5-23-8-10-24(11-9-23)14-15(2)13-21-19(20)22-16-6-7-17(25-3)18(12-16)26-4;/h6-7,12,15H,5,8-11,13-14H2,1-4H3,(H3,20,21,22);1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide?
1-(3,4-dimethoxyphenyl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide has a molecular weight of 491.42 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide is sourced from PubChem (CID 111070455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).