1-ethyl-3-hexyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide

C20H34IN5O — CID 111160708

IUPAC1-ethyl-3-hexyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCCCN/C(=N/Cc1ccc(N2CCNC(=O)C2)cc1)NCC.I
InChIInChI=1S/C20H33N5O.HI/c1-3-5-6-7-12-23-20(21-4-2)24-15-17-8-10-18(11-9-17)25-14-13-22-19(26)16-25;/h8-11H,3-7,12-16H2,1-2H3,(H,22,26)(H2,21,23,24);1H
InChIKeyVVPNDVRHWBCQMY-UHFFFAOYSA-N
MW487.43 g/mol
LogP2.88
Rot. Bonds9

About 1-ethyl-3-hexyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-hexyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111160708) has the molecular formula C20H34IN5O and a molecular weight of 487.43 g/mol. Its IUPAC name is 1-ethyl-3-hexyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-hexyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111160708
Molecular FormulaC20H34IN5O
Molecular Weight487.43 g/mol
Exact Mass487.18
IUPAC Name1-ethyl-3-hexyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCCCN/C(=N/Cc1ccc(N2CCNC(=O)C2)cc1)NCC.I
InChIInChI=1S/C20H33N5O.HI/c1-3-5-6-7-12-23-20(21-4-2)24-15-17-8-10-18(11-9-17)25-14-13-22-19(26)16-25;/h8-11H,3-7,12-16H2,1-2H3,(H,22,26)(H2,21,23,24);1H
InChIKeyVVPNDVRHWBCQMY-UHFFFAOYSA-N
XLogP2.88
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-(2-ethoxyethyl)-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111894873
1-ethyl-3-(3-methylbutyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110978665
1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295616
2-benzyl-1-ethyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954066
1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403108
1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863667
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111718168
1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111256333
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111339473
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111953549
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 109409898
1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-pentylguanidine
CID 111128383

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-hexyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-hexyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111160708) is 1-ethyl-3-hexyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-hexyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-hexyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide is CCCCCCN/C(=N/Cc1ccc(N2CCNC(=O)C2)cc1)NCC.I.
What is the InChIKey of 1-ethyl-3-hexyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is VVPNDVRHWBCQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O.HI/c1-3-5-6-7-12-23-20(21-4-2)24-15-17-8-10-18(11-9-17)25-14-13-22-19(26)16-25;/h8-11H,3-7,12-16H2,1-2H3,(H,22,26)(H2,21,23,24);1H.
What are the key properties of 1-ethyl-3-hexyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-hexyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 487.43 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-hexyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111160708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).