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

C16H35IN4 — CID 111149681

IUPAC1-butyl-3-ethyl-2-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/CC(C)N1CCC(C)CC1)NCC.I
InChIInChI=1S/C16H34N4.HI/c1-5-7-10-18-16(17-6-2)19-13-15(4)20-11-8-14(3)9-12-20;/h14-15H,5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyAYFDRWKNNKBMIA-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.08
Rot. Bonds7

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

1-butyl-3-ethyl-2-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111149681) has the molecular formula C16H35IN4 and a molecular weight of 410.39 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-ethyl-2-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111149681
Molecular FormulaC16H35IN4
Molecular Weight410.39 g/mol
Exact Mass410.19
IUPAC Name1-butyl-3-ethyl-2-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/CC(C)N1CCC(C)CC1)NCC.I
InChIInChI=1S/C16H34N4.HI/c1-5-7-10-18-16(17-6-2)19-13-15(4)20-11-8-14(3)9-12-20;/h14-15H,5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyAYFDRWKNNKBMIA-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-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111653673
1-cyclopentyl-3-ethyl-2-[2-(4-methylpiperidin-1-yl)propyl]guanidine
CID 110990487
1-ethyl-2-[2-(4-methylpiperidin-1-yl)propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648552
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-hexylguanidine
CID 111161545
1-(3-butoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111238743
1-(3-cyclopentylpropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111946488
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111693387
2-methyl-1-[2-(4-methylpiperidin-1-yl)propyl]-3-pentylguanidine;hydroiodide
CID 111129072
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111371426
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943250
1-(3-ethoxypropyl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111222336
1-ethyl-2-[2-(4-methylpiperidin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689747

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-3-ethyl-2-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111149681) is 1-butyl-3-ethyl-2-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-ethyl-2-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-ethyl-2-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is CCCCN/C(=N/CC(C)N1CCC(C)CC1)NCC.I.
What is the InChIKey of 1-butyl-3-ethyl-2-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is AYFDRWKNNKBMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4.HI/c1-5-7-10-18-16(17-6-2)19-13-15(4)20-11-8-14(3)9-12-20;/h14-15H,5-13H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-butyl-3-ethyl-2-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
1-butyl-3-ethyl-2-[2-(4-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-butyl-3-ethyl-2-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111149681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).