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

C19H40IN5 — CID 109470405

IUPAC1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CC)CCC1)NCC(C)CN1CCN(C)CC1.I
InChIInChI=1S/C19H39N5.HI/c1-5-19(8-7-9-19)16-22-18(20-6-2)21-14-17(3)15-24-12-10-23(4)11-13-24;/h17H,5-16H2,1-4H3,(H2,20,21,22);1H
InChIKeyOMCRMBGRTYQGFC-UHFFFAOYSA-N
MW465.47 g/mol
LogP2.62
Rot. Bonds8

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

1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 109470405) has the molecular formula C19H40IN5 and a molecular weight of 465.47 g/mol. Its IUPAC name is 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID109470405
Molecular FormulaC19H40IN5
Molecular Weight465.47 g/mol
Exact Mass465.23
IUPAC Name1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CC)CCC1)NCC(C)CN1CCN(C)CC1.I
InChIInChI=1S/C19H39N5.HI/c1-5-19(8-7-9-19)16-22-18(20-6-2)21-14-17(3)15-24-12-10-23(4)11-13-24;/h17H,5-16H2,1-4H3,(H2,20,21,22);1H
InChIKeyOMCRMBGRTYQGFC-UHFFFAOYSA-N
XLogP2.62
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
CID 111292689
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477392
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 109478079
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111640221
1-ethyl-2-(2-methylpropyl)-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111181088
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109468810
1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(2-methyl-2-phenylpropyl)guanidine
CID 111948667
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111131239
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111124980
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 109468811
1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111259953
1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956046

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 109470405) is 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC1(CC)CCC1)NCC(C)CN1CCN(C)CC1.I.
What is the InChIKey of 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is OMCRMBGRTYQGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N5.HI/c1-5-19(8-7-9-19)16-22-18(20-6-2)21-14-17(3)15-24-12-10-23(4)11-13-24;/h17H,5-16H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 465.47 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109470405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).