1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide

C16H36IN5O — CID 111944840

IUPAC1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCC(C)N1CCN(C)CC1.I
InChIInChI=1S/C16H35N5O.HI/c1-5-22-13-7-6-8-18-16(17-3)19-14-15(2)21-11-9-20(4)10-12-21;/h15H,5-14H2,1-4H3,(H2,17,18,19);1H
InChIKeyKCEKZBNZPJTUSN-UHFFFAOYSA-N
MW441.40 g/mol
LogP1.22
Rot. Bonds9

About 1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111944840) has the molecular formula C16H36IN5O and a molecular weight of 441.40 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111944840
Molecular FormulaC16H36IN5O
Molecular Weight441.40 g/mol
Exact Mass441.20
IUPAC Name1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCC(C)N1CCN(C)CC1.I
InChIInChI=1S/C16H35N5O.HI/c1-5-22-13-7-6-8-18-16(17-3)19-14-15(2)21-11-9-20(4)10-12-21;/h15H,5-14H2,1-4H3,(H2,17,18,19);1H
InChIKeyKCEKZBNZPJTUSN-UHFFFAOYSA-N
XLogP1.22
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111392989
1-(3-ethoxypropyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111224551
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-propylguanidine
CID 111228097
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111325363
1-(3-butoxypropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111240398
1-(3-ethoxypropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111223353
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111325364
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111400128
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-methylpropyl)guanidine
CID 111179110
1-(3-ethoxypropyl)-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111221785
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403774
1-(3-ethoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111221905

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111944840) is 1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCOCCCCN/C(=N\C)NCC(C)N1CCN(C)CC1.I.
What is the InChIKey of 1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is KCEKZBNZPJTUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N5O.HI/c1-5-22-13-7-6-8-18-16(17-3)19-14-15(2)21-11-9-20(4)10-12-21;/h15H,5-14H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 441.40 g/mol, XLogP of 1.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111944840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).