1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methylpentyl)guanidine;hydroiodide

C18H40IN5 — CID 111943250

IUPAC1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methylpentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCN(CC)CC1)NCCCC(C)C.I
InChIInChI=1S/C18H39N5.HI/c1-6-19-18(20-10-8-9-16(3)4)21-15-17(5)23-13-11-22(7-2)12-14-23;/h16-17H,6-15H2,1-5H3,(H2,19,20,21);1H
InChIKeyUERSRCFSQCVULS-UHFFFAOYSA-N
MW453.46 g/mol
LogP2.62
Rot. Bonds9

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

1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methylpentyl)guanidine;hydroiodide (PubChem CID 111943250) has the molecular formula C18H40IN5 and a molecular weight of 453.46 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methylpentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methylpentyl)guanidine;hydroiodide
PubChem CID111943250
Molecular FormulaC18H40IN5
Molecular Weight453.46 g/mol
Exact Mass453.23
IUPAC Name1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methylpentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCN(CC)CC1)NCCCC(C)C.I
InChIInChI=1S/C18H39N5.HI/c1-6-19-18(20-10-8-9-16(3)4)21-15-17(5)23-13-11-22(7-2)12-14-23;/h16-17H,6-15H2,1-5H3,(H2,19,20,21);1H
InChIKeyUERSRCFSQCVULS-UHFFFAOYSA-N
XLogP2.62
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
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-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-hexylguanidine
CID 111161545
1-(3-ethoxypropyl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111222336
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methylsulfanylethyl)guanidine
CID 111343669
1-(3-cyclopentylpropyl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine
CID 111946897
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine;hydroiodide
CID 111212368
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943427
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111882274
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111353541
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111409982
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111170502
1-butyl-3-ethyl-2-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111149681
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111213416

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methylpentyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methylpentyl)guanidine;hydroiodide (CID 111943250) is 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methylpentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methylpentyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methylpentyl)guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCN(CC)CC1)NCCCC(C)C.I.
What is the InChIKey of 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methylpentyl)guanidine;hydroiodide?
The InChIKey is UERSRCFSQCVULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N5.HI/c1-6-19-18(20-10-8-9-16(3)4)21-15-17(5)23-13-11-22(7-2)12-14-23;/h16-17H,6-15H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methylpentyl)guanidine;hydroiodide?
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methylpentyl)guanidine;hydroiodide has a molecular weight of 453.46 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methylpentyl)guanidine;hydroiodide is sourced from PubChem (CID 111943250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).