1-tert-butyl-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide

C17H37IN4 — CID 110964986

IUPAC1-tert-butyl-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CCCC(C)C1)NC(C)(C)C.I
InChIInChI=1S/C17H36N4.HI/c1-6-18-16(20-17(3,4)5)19-11-7-8-12-21-13-9-10-15(2)14-21;/h15H,6-14H2,1-5H3,(H2,18,19,20);1H
InChIKeyNXDPCPCAUKSRKV-UHFFFAOYSA-N
MW424.42 g/mol
LogP3.47
Rot. Bonds6

About 1-tert-butyl-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide

1-tert-butyl-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 110964986) has the molecular formula C17H37IN4 and a molecular weight of 424.42 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
PubChem CID110964986
Molecular FormulaC17H37IN4
Molecular Weight424.42 g/mol
Exact Mass424.21
IUPAC Name1-tert-butyl-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CCCC(C)C1)NC(C)(C)C.I
InChIInChI=1S/C17H36N4.HI/c1-6-18-16(20-17(3,4)5)19-11-7-8-12-21-13-9-10-15(2)14-21;/h15H,6-14H2,1-5H3,(H2,18,19,20);1H
InChIKeyNXDPCPCAUKSRKV-UHFFFAOYSA-N
XLogP3.47
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.47
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-butyl-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111151127
1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628117
1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925529
1-butan-2-yl-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110943569
1-tert-butyl-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 110964985
N-[2-[[N-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111926958
N-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955493
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111919520
1-ethyl-3-(3-methylbutan-2-yl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111000757
1-butan-2-yl-3-ethyl-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 110943565
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111693393
1-tert-butyl-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 110965667

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide (CID 110964986) is 1-tert-butyl-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CCCCN1CCCC(C)C1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is NXDPCPCAUKSRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4.HI/c1-6-18-16(20-17(3,4)5)19-11-7-8-12-21-13-9-10-15(2)14-21;/h15H,6-14H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-tert-butyl-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
1-tert-butyl-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 424.42 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 110964986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).