2-methyl-1-[2-(4-methylpiperidin-1-yl)propyl]-3-pentylguanidine;hydroiodide

C16H35IN4 — CID 111129072

IUPAC2-methyl-1-[2-(4-methylpiperidin-1-yl)propyl]-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N\C)NCC(C)N1CCC(C)CC1.I
InChIInChI=1S/C16H34N4.HI/c1-5-6-7-10-18-16(17-4)19-13-15(3)20-11-8-14(2)9-12-20;/h14-15H,5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyZPSZBFCQEQHBTH-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.08
Rot. Bonds7

About 2-methyl-1-[2-(4-methylpiperidin-1-yl)propyl]-3-pentylguanidine;hydroiodide

2-methyl-1-[2-(4-methylpiperidin-1-yl)propyl]-3-pentylguanidine;hydroiodide (PubChem CID 111129072) has the molecular formula C16H35IN4 and a molecular weight of 410.39 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylpiperidin-1-yl)propyl]-3-pentylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylpiperidin-1-yl)propyl]-3-pentylguanidine;hydroiodide
PubChem CID111129072
Molecular FormulaC16H35IN4
Molecular Weight410.39 g/mol
Exact Mass410.19
IUPAC Name2-methyl-1-[2-(4-methylpiperidin-1-yl)propyl]-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N\C)NCC(C)N1CCC(C)CC1.I
InChIInChI=1S/C16H34N4.HI/c1-5-6-7-10-18-16(17-4)19-13-15(3)20-11-8-14(2)9-12-20;/h14-15H,5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyZPSZBFCQEQHBTH-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-(3-ethoxypropyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111224551
1-butyl-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111151833
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387258
1-butyl-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111151834
2-methyl-1-[2-(4-methylpiperidin-1-yl)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125066
2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-propylguanidine
CID 111225783
2-methyl-1-[2-(4-methylpiperidin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980610
tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate
CID 111883887
2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626720
2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-pentylguanidine;hydroiodide
CID 111834776
1-butyl-3-ethyl-2-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111149681
1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111944840

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylpiperidin-1-yl)propyl]-3-pentylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-methylpiperidin-1-yl)propyl]-3-pentylguanidine;hydroiodide (CID 111129072) is 2-methyl-1-[2-(4-methylpiperidin-1-yl)propyl]-3-pentylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-methylpiperidin-1-yl)propyl]-3-pentylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-methylpiperidin-1-yl)propyl]-3-pentylguanidine;hydroiodide is CCCCCN/C(=N\C)NCC(C)N1CCC(C)CC1.I.
What is the InChIKey of 2-methyl-1-[2-(4-methylpiperidin-1-yl)propyl]-3-pentylguanidine;hydroiodide?
The InChIKey is ZPSZBFCQEQHBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4.HI/c1-5-6-7-10-18-16(17-4)19-13-15(3)20-11-8-14(2)9-12-20;/h14-15H,5-13H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-[2-(4-methylpiperidin-1-yl)propyl]-3-pentylguanidine;hydroiodide?
2-methyl-1-[2-(4-methylpiperidin-1-yl)propyl]-3-pentylguanidine;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 2-methyl-1-[2-(4-methylpiperidin-1-yl)propyl]-3-pentylguanidine;hydroiodide is sourced from PubChem (CID 111129072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).