1-(3,5-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide

C18H31IN4 — CID 111074656

IUPAC1-(3,5-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CC(C)CN2CCCCC2)c1.I
InChIInChI=1S/C18H30N4.HI/c1-14-9-15(2)11-17(10-14)21-18(19)20-12-16(3)13-22-7-5-4-6-8-22;/h9-11,16H,4-8,12-13H2,1-3H3,(H3,19,20,21);1H
InChIKeyCWZXFJVVTMMIEK-UHFFFAOYSA-N
MW430.38 g/mol
LogP3.77
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide

1-(3,5-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111074656) has the molecular formula C18H31IN4 and a molecular weight of 430.38 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
PubChem CID111074656
Molecular FormulaC18H31IN4
Molecular Weight430.38 g/mol
Exact Mass430.16
IUPAC Name1-(3,5-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CC(C)CN2CCCCC2)c1.I
InChIInChI=1S/C18H30N4.HI/c1-14-9-15(2)11-17(10-14)21-18(19)20-12-16(3)13-22-7-5-4-6-8-22;/h9-11,16H,4-8,12-13H2,1-3H3,(H3,19,20,21);1H
InChIKeyCWZXFJVVTMMIEK-UHFFFAOYSA-N
XLogP3.77
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3,5-dimethylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111070226
1-(3,4-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111074659
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111074690
1-(3,4-dimethoxyphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111074678
2-[2-(azepan-1-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111056993
1-(4-ethylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111070246
1-(4-methoxyphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111074647
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111074706
1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111070215
1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111070216
1-(3,5-dimethylphenyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059744
1-(3,5-dimethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111055095

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide (CID 111074656) is 1-(3,5-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide is Cc1cc(C)cc(N/C(N)=N/CC(C)CN2CCCCC2)c1.I.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is CWZXFJVVTMMIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4.HI/c1-14-9-15(2)11-17(10-14)21-18(19)20-12-16(3)13-22-7-5-4-6-8-22;/h9-11,16H,4-8,12-13H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 1-(3,5-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide?
1-(3,5-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 430.38 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111074656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).