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

C22H36IN5O2 — CID 111128168

IUPAC1-(2-ethylhexyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCC(CC)CN/C(=N\C)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1.I
InChIInChI=1S/C22H35N5O2.HI/c1-4-6-7-17(5-2)14-25-22(23-3)26-15-18-8-10-19(11-9-18)21(29)27-13-12-24-20(28)16-27;/h8-11,17H,4-7,12-16H2,1-3H3,(H,24,28)(H2,23,25,26);1H
InChIKeyDNSUXRGQDOLDMK-UHFFFAOYSA-N
MW529.47 g/mol
LogP2.76
Rot. Bonds9

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

1-(2-ethylhexyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111128168) has the molecular formula C22H36IN5O2 and a molecular weight of 529.47 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethylhexyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111128168
Molecular FormulaC22H36IN5O2
Molecular Weight529.47 g/mol
Exact Mass529.19
IUPAC Name1-(2-ethylhexyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCC(CC)CN/C(=N\C)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1.I
InChIInChI=1S/C22H35N5O2.HI/c1-4-6-7-17(5-2)14-25-22(23-3)26-15-18-8-10-19(11-9-18)21(29)27-13-12-24-20(28)16-27;/h8-11,17H,4-7,12-16H2,1-3H3,(H,24,28)(H2,23,25,26);1H
InChIKeyDNSUXRGQDOLDMK-UHFFFAOYSA-N
XLogP2.76
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.47
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-(2-ethylhexyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111127925
2-methyl-1-(2-methylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111180963
1-butan-2-yl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110943005
1-benzyl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 110952096
1-ethyl-3-(2-ethylbutyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111891008
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
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111843799
1-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111048691
1-(2-ethylbutyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111891073
2-methyl-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951876
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111397673

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-ethylhexyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (CID 111128168) is 1-(2-ethylhexyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethylhexyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-ethylhexyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is CCCCC(CC)CN/C(=N\C)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1.I.
What is the InChIKey of 1-(2-ethylhexyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is DNSUXRGQDOLDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2.HI/c1-4-6-7-17(5-2)14-25-22(23-3)26-15-18-8-10-19(11-9-18)21(29)27-13-12-24-20(28)16-27;/h8-11,17H,4-7,12-16H2,1-3H3,(H,24,28)(H2,23,25,26);1H.
What are the key properties of 1-(2-ethylhexyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
1-(2-ethylhexyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 529.47 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111128168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).