1-tert-butyl-2-[4-(3,5-dimethylpiperidin-1-yl)butyl]guanidine;hydroiodide

C16H35IN4 — CID 111060450

IUPAC1-tert-butyl-2-[4-(3,5-dimethylpiperidin-1-yl)butyl]guanidine;hydroiodide
SMILESCC1CC(C)CN(CCCC/N=C(\N)NC(C)(C)C)C1.I
InChIInChI=1S/C16H34N4.HI/c1-13-10-14(2)12-20(11-13)9-7-6-8-18-15(17)19-16(3,4)5;/h13-14H,6-12H2,1-5H3,(H3,17,18,19);1H
InChIKeyHMBKGMVHIQLBPJ-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.07
Rot. Bonds5

About 1-tert-butyl-2-[4-(3,5-dimethylpiperidin-1-yl)butyl]guanidine;hydroiodide

1-tert-butyl-2-[4-(3,5-dimethylpiperidin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111060450) has the molecular formula C16H35IN4 and a molecular weight of 410.39 g/mol. Its IUPAC name is 1-tert-butyl-2-[4-(3,5-dimethylpiperidin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[4-(3,5-dimethylpiperidin-1-yl)butyl]guanidine;hydroiodide
PubChem CID111060450
Molecular FormulaC16H35IN4
Molecular Weight410.39 g/mol
Exact Mass410.19
IUPAC Name1-tert-butyl-2-[4-(3,5-dimethylpiperidin-1-yl)butyl]guanidine;hydroiodide
SMILESCC1CC(C)CN(CCCC/N=C(\N)NC(C)(C)C)C1.I
InChIInChI=1S/C16H34N4.HI/c1-13-10-14(2)12-20(11-13)9-7-6-8-18-15(17)19-16(3,4)5;/h13-14H,6-12H2,1-5H3,(H3,17,18,19);1H
InChIKeyHMBKGMVHIQLBPJ-UHFFFAOYSA-N
XLogP3.07
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-tert-butyl-2-[3-(3,5-dimethylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111057517
1-tert-butyl-2-[3-(3,5-dimethylpiperidin-1-yl)propyl]guanidine
CID 111057518
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-propylguanidine;hydroiodide
CID 111060442
N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110920087
2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-methylphenyl)guanidine
CID 111057526
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-propylguanidine
CID 111057510
1-tert-butyl-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111060069
1-cyclopropyl-2-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-methylguanidine
CID 110030113
1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-2-methylguanidine
CID 124841464
ethyl 4-[[N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111057543
N-tert-butyl-5-(3,5-dimethylpiperidin-1-yl)pentan-1-amine
CID 55070235
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,5-dimethylpiperidin-1-yl)propyl]guanidine
CID 111057548

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[4-(3,5-dimethylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[4-(3,5-dimethylpiperidin-1-yl)butyl]guanidine;hydroiodide (CID 111060450) is 1-tert-butyl-2-[4-(3,5-dimethylpiperidin-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[4-(3,5-dimethylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[4-(3,5-dimethylpiperidin-1-yl)butyl]guanidine;hydroiodide is CC1CC(C)CN(CCCC/N=C(\N)NC(C)(C)C)C1.I.
What is the InChIKey of 1-tert-butyl-2-[4-(3,5-dimethylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is HMBKGMVHIQLBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4.HI/c1-13-10-14(2)12-20(11-13)9-7-6-8-18-15(17)19-16(3,4)5;/h13-14H,6-12H2,1-5H3,(H3,17,18,19);1H.
What are the key properties of 1-tert-butyl-2-[4-(3,5-dimethylpiperidin-1-yl)butyl]guanidine;hydroiodide?
1-tert-butyl-2-[4-(3,5-dimethylpiperidin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 410.39 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[4-(3,5-dimethylpiperidin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111060450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).