1-(4-ethylphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide

C24H40IN5O2 — CID 111098586

IUPAC1-(4-ethylphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/CCCCCC(=O)N2CCN(C(=O)CC(C)C)CC2)cc1.I
InChIInChI=1S/C24H39N5O2.HI/c1-4-20-9-11-21(12-10-20)27-24(25)26-13-7-5-6-8-22(30)28-14-16-29(17-15-28)23(31)18-19(2)3;/h9-12,19H,4-8,13-18H2,1-3H3,(H3,25,26,27);1H
InChIKeyALPXHVGUOOGSNY-UHFFFAOYSA-N
MW557.52 g/mol
LogP3.87
Rot. Bonds10

About 1-(4-ethylphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide

1-(4-ethylphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide (PubChem CID 111098586) has the molecular formula C24H40IN5O2 and a molecular weight of 557.52 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide
PubChem CID111098586
Molecular FormulaC24H40IN5O2
Molecular Weight557.52 g/mol
Exact Mass557.22
IUPAC Name1-(4-ethylphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/CCCCCC(=O)N2CCN(C(=O)CC(C)C)CC2)cc1.I
InChIInChI=1S/C24H39N5O2.HI/c1-4-20-9-11-21(12-10-20)27-24(25)26-13-7-5-6-8-22(30)28-14-16-29(17-15-28)23(31)18-19(2)3;/h9-12,19H,4-8,13-18H2,1-3H3,(H3,25,26,27);1H
InChIKeyALPXHVGUOOGSNY-UHFFFAOYSA-N
XLogP3.87
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.52
LogP ≤ 53.87
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

2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-1-(4-methylphenyl)guanidine
CID 111098585
1-(4-methoxyphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide
CID 111098552
1-(4-ethylphenyl)-2-(3-oxo-3-piperidin-1-ylpropyl)guanidine
CID 111054657
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethylphenyl)guanidine
CID 111810746
methyl 5-[[amino-(4-ethylanilino)methylidene]amino]pentanoate;hydroiodide
CID 111086128
methyl 6-[[amino-(4-ethylanilino)methylidene]amino]hexanoate
CID 111029138
1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-propylguanidine
CID 111098563
2-[7-(dimethylamino)heptyl]-1-(4-ethylphenyl)guanidine
CID 111084905
propan-2-yl 3-[[amino-(4-ethylanilino)methylidene]amino]propanoate
CID 111037110
3-[[amino-(4-ethylanilino)methylidene]amino]-N-propylpropanamide
CID 111077891
1-ethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941152
1-(4-methoxyphenyl)-2-(3-oxo-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111054626

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-ethylphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide (CID 111098586) is 1-(4-ethylphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethylphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-ethylphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide is CCc1ccc(N/C(N)=N/CCCCCC(=O)N2CCN(C(=O)CC(C)C)CC2)cc1.I.
What is the InChIKey of 1-(4-ethylphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide?
The InChIKey is ALPXHVGUOOGSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O2.HI/c1-4-20-9-11-21(12-10-20)27-24(25)26-13-7-5-6-8-22(30)28-14-16-29(17-15-28)23(31)18-19(2)3;/h9-12,19H,4-8,13-18H2,1-3H3,(H3,25,26,27);1H.
What are the key properties of 1-(4-ethylphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide?
1-(4-ethylphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide has a molecular weight of 557.52 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide is sourced from PubChem (CID 111098586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).