1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide

C20H44IN5 — CID 111204169

IUPAC1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CCN(CC)CC1)NC(C)CCC(C)C.I
InChIInChI=1S/C20H43N5.HI/c1-6-21-20(23-19(5)11-10-18(3)4)22-12-8-9-13-25-16-14-24(7-2)15-17-25;/h18-19H,6-17H2,1-5H3,(H2,21,22,23);1H
InChIKeyPPDXEHASICEAQA-UHFFFAOYSA-N
MW481.51 g/mol
LogP3.40
Rot. Bonds11

About 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide

1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide (PubChem CID 111204169) has the molecular formula C20H44IN5 and a molecular weight of 481.51 g/mol. Its IUPAC name is 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide
PubChem CID111204169
Molecular FormulaC20H44IN5
Molecular Weight481.51 g/mol
Exact Mass481.26
IUPAC Name1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CCN(CC)CC1)NC(C)CCC(C)C.I
InChIInChI=1S/C20H43N5.HI/c1-6-21-20(23-19(5)11-10-18(3)4)22-12-8-9-13-25-16-14-24(7-2)15-17-25;/h18-19H,6-17H2,1-5H3,(H2,21,22,23);1H
InChIKeyPPDXEHASICEAQA-UHFFFAOYSA-N
XLogP3.40
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.40
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-[4-(4-ethylpiperazin-1-yl)butyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127269
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111236935
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-octan-2-ylguanidine
CID 111212487
1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(5-methylhexan-2-yl)guanidine
CID 111204092
1-ethyl-3-heptan-2-yl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111195537
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203828
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 110998255
1-butan-2-yl-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 110944473
1-ethyl-3-(1-methoxypropan-2-yl)-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111782949
1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 109482386
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-pentylguanidine
CID 111130454
1-ethyl-3-(4-phenylbutan-2-yl)-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111171954

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide (CID 111204169) is 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide is CCN/C(=N\CCCCN1CCN(CC)CC1)NC(C)CCC(C)C.I.
What is the InChIKey of 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide?
The InChIKey is PPDXEHASICEAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N5.HI/c1-6-21-20(23-19(5)11-10-18(3)4)22-12-8-9-13-25-16-14-24(7-2)15-17-25;/h18-19H,6-17H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide?
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide has a molecular weight of 481.51 g/mol, XLogP of 3.40, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111204169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).