1-butan-2-yl-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

C16H35IN4 — CID 110943569

IUPAC1-butan-2-yl-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC(C)C1)NC(C)CC.I
InChIInChI=1S/C16H34N4.HI/c1-5-15(4)19-16(17-6-2)18-10-8-12-20-11-7-9-14(3)13-20;/h14-15H,5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyPDELEIHDJDCKQC-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.08
Rot. Bonds7

About 1-butan-2-yl-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

1-butan-2-yl-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 110943569) has the molecular formula C16H35IN4 and a molecular weight of 410.39 g/mol. Its IUPAC name is 1-butan-2-yl-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID110943569
Molecular FormulaC16H35IN4
Molecular Weight410.39 g/mol
Exact Mass410.19
IUPAC Name1-butan-2-yl-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC(C)C1)NC(C)CC.I
InChIInChI=1S/C16H34N4.HI/c1-5-15(4)19-16(17-6-2)18-10-8-12-20-11-7-9-14(3)13-20;/h14-15H,5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyPDELEIHDJDCKQC-UHFFFAOYSA-N
XLogP3.08
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.08
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-butan-2-yl-3-ethyl-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 110943565
1-ethyl-3-(3-methylbutan-2-yl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111000757
1-butyl-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111151127
1-butan-2-yl-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 110944473
1-butan-2-yl-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 110943576
1-tert-butyl-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110964986
1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628117
1-butan-2-yl-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110945459
1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925529
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111693393
N-[2-[[N-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111926958
1-[3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propyl]piperidine-3-carboxamide
CID 111235615

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 110943569) is 1-butan-2-yl-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCCC(C)C1)NC(C)CC.I.
What is the InChIKey of 1-butan-2-yl-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is PDELEIHDJDCKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4.HI/c1-5-15(4)19-16(17-6-2)18-10-8-12-20-11-7-9-14(3)13-20;/h14-15H,5-13H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-butan-2-yl-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
1-butan-2-yl-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 410.39 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110943569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).