1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hexyl-2-methylguanidine;hydroiodide

C18H40IN5 — CID 111161790

IUPAC1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hexyl-2-methylguanidine;hydroiodide
SMILESCCCCCCN/C(=N\C)NCC(C)CN1CCN(CC)CC1.I
InChIInChI=1S/C18H39N5.HI/c1-5-7-8-9-10-20-18(19-4)21-15-17(3)16-23-13-11-22(6-2)12-14-23;/h17H,5-16H2,1-4H3,(H2,19,20,21);1H
InChIKeyANCVAQFEGMPLPM-UHFFFAOYSA-N
MW453.46 g/mol
LogP2.62
Rot. Bonds10

About 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hexyl-2-methylguanidine;hydroiodide

1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hexyl-2-methylguanidine;hydroiodide (PubChem CID 111161790) has the molecular formula C18H40IN5 and a molecular weight of 453.46 g/mol. Its IUPAC name is 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hexyl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hexyl-2-methylguanidine;hydroiodide
PubChem CID111161790
Molecular FormulaC18H40IN5
Molecular Weight453.46 g/mol
Exact Mass453.23
IUPAC Name1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hexyl-2-methylguanidine;hydroiodide
SMILESCCCCCCN/C(=N\C)NCC(C)CN1CCN(CC)CC1.I
InChIInChI=1S/C18H39N5.HI/c1-5-7-8-9-10-20-18(19-4)21-15-17(3)16-23-13-11-22(6-2)12-14-23;/h17H,5-16H2,1-4H3,(H2,19,20,21);1H
InChIKeyANCVAQFEGMPLPM-UHFFFAOYSA-N
XLogP2.62
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-ethoxybutyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine
CID 111944741
1-(3-ethoxypropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine
CID 111223155
1-butyl-2-methyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111835246
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-heptan-2-yl-2-methylguanidine
CID 111195298
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002640
1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111247702
1-[4-(4-ethylpiperazin-1-yl)butyl]-3-hexyl-2-methylguanidine
CID 111160677
1-(3,3-diphenylpropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111233702
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610195
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111325290
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642794
2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-octylguanidine;hydroiodide
CID 111070427

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hexyl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hexyl-2-methylguanidine;hydroiodide (CID 111161790) is 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hexyl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hexyl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hexyl-2-methylguanidine;hydroiodide is CCCCCCN/C(=N\C)NCC(C)CN1CCN(CC)CC1.I.
What is the InChIKey of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hexyl-2-methylguanidine;hydroiodide?
The InChIKey is ANCVAQFEGMPLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N5.HI/c1-5-7-8-9-10-20-18(19-4)21-15-17(3)16-23-13-11-22(6-2)12-14-23;/h17H,5-16H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hexyl-2-methylguanidine;hydroiodide?
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hexyl-2-methylguanidine;hydroiodide has a molecular weight of 453.46 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hexyl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111161790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).