1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

C23H36IN5O3 — CID 111397673

IUPAC1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOC1CCCCC1)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1.I
InChIInChI=1S/C23H35N5O3.HI/c1-24-23(26-12-5-15-31-20-6-3-2-4-7-20)27-16-18-8-10-19(11-9-18)22(30)28-14-13-25-21(29)17-28;/h8-11,20H,2-7,12-17H2,1H3,(H,25,29)(H2,24,26,27);1H
InChIKeyUODXWSCFIHRZTG-UHFFFAOYSA-N
MW557.48 g/mol
LogP2.28
Rot. Bonds8

About 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111397673) has the molecular formula C23H36IN5O3 and a molecular weight of 557.48 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111397673
Molecular FormulaC23H36IN5O3
Molecular Weight557.48 g/mol
Exact Mass557.19
IUPAC Name1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOC1CCCCC1)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1.I
InChIInChI=1S/C23H35N5O3.HI/c1-24-23(26-12-5-15-31-20-6-3-2-4-7-20)27-16-18-8-10-19(11-9-18)22(30)28-14-13-25-21(29)17-28;/h8-11,20H,2-7,12-17H2,1H3,(H,25,29)(H2,24,26,27);1H
InChIKeyUODXWSCFIHRZTG-UHFFFAOYSA-N
XLogP2.28
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.48
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide with MolForge

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Related Compounds

1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111396942
1-(2-cycloheptyloxyethyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111575344
1-benzyl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 110952096
2-methyl-1-(2-methylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111180963
N-butan-2-yl-4-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111397409
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111843799
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394100
methyl 4-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111576110
1-butan-2-yl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110943005
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111266190
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111611259
2-methyl-1-(oxolan-3-ylmethyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 119151015

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (CID 111397673) is 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCCOC1CCCCC1)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1.I.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is UODXWSCFIHRZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O3.HI/c1-24-23(26-12-5-15-31-20-6-3-2-4-7-20)27-16-18-8-10-19(11-9-18)22(30)28-14-13-25-21(29)17-28;/h8-11,20H,2-7,12-17H2,1H3,(H,25,29)(H2,24,26,27);1H.
What are the key properties of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 557.48 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111397673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).