2-methyl-1-(3-methylbutan-2-yl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide

C15H33IN4 — CID 111000754

IUPAC2-methyl-1-(3-methylbutan-2-yl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCCC(C)C1)NC(C)C(C)C.I
InChIInChI=1S/C15H32N4.HI/c1-12(2)14(4)18-15(16-5)17-8-10-19-9-6-7-13(3)11-19;/h12-14H,6-11H2,1-5H3,(H2,16,17,18);1H
InChIKeyBSKLHFPTIQVASF-UHFFFAOYSA-N
MW396.36 g/mol
LogP2.55
Rot. Bonds5

About 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide

2-methyl-1-(3-methylbutan-2-yl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111000754) has the molecular formula C15H33IN4 and a molecular weight of 396.36 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutan-2-yl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
PubChem CID111000754
Molecular FormulaC15H33IN4
Molecular Weight396.36 g/mol
Exact Mass396.17
IUPAC Name2-methyl-1-(3-methylbutan-2-yl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCCC(C)C1)NC(C)C(C)C.I
InChIInChI=1S/C15H32N4.HI/c1-12(2)14(4)18-15(16-5)17-8-10-19-9-6-7-13(3)11-19;/h12-14H,6-11H2,1-5H3,(H2,16,17,18);1H
InChIKeyBSKLHFPTIQVASF-UHFFFAOYSA-N
XLogP2.55
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 52.55
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

1,2-dimethyl-3-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]guanidine
CID 124732350
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000762
1-cyclopentyl-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 110990160
1-(3-butoxypropyl)-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111239372
1-ethyl-3-(3-methylbutan-2-yl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111000757
3-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]butan-2-amine
CID 62574451
1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-propan-2-ylguanidine
CID 111126777
2-methyl-1-[3-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628561
1-tert-butyl-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 110964985
N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442968
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111919699
1-butan-2-yl-3-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methylguanidine
CID 110943590

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide (CID 111000754) is 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCN1CCCC(C)C1)NC(C)C(C)C.I.
What is the InChIKey of 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is BSKLHFPTIQVASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4.HI/c1-12(2)14(4)18-15(16-5)17-8-10-19-9-6-7-13(3)11-19;/h12-14H,6-11H2,1-5H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
2-methyl-1-(3-methylbutan-2-yl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 396.36 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111000754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).