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

C21H26IN5O2 — CID 111048641

IUPAC2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCCc1ccccc1
InChIInChI=1S/C21H25N5O2.HI/c22-21(24-11-10-16-4-2-1-3-5-16)25-14-17-6-8-18(9-7-17)20(28)26-13-12-23-19(27)15-26;/h1-9H,10-15H2,(H,23,27)(H3,22,24,25);1H
InChIKeyKFOAIILMVLOHGE-UHFFFAOYSA-N
MW507.38 g/mol
LogP1.52
Rot. Bonds6

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

2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111048641) has the molecular formula C21H26IN5O2 and a molecular weight of 507.38 g/mol. Its IUPAC name is 2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111048641
Molecular FormulaC21H26IN5O2
Molecular Weight507.38 g/mol
Exact Mass507.11
IUPAC Name2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCCc1ccccc1
InChIInChI=1S/C21H25N5O2.HI/c22-21(24-11-10-16-4-2-1-3-5-16)25-14-17-6-8-18(9-7-17)20(28)26-13-12-23-19(27)15-26;/h1-9H,10-15H2,(H,23,27)(H3,22,24,25);1H
InChIKeyKFOAIILMVLOHGE-UHFFFAOYSA-N
XLogP1.52
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.38
LogP ≤ 51.52
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'}

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Related Compounds

1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135380
1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(2-phenylethyl)guanidine
CID 111135381
2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111048695
2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111720985
1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372639
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110995228
1-ethyl-3-(2-ethylbutyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111891008
1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111961462
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111294454
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111286688
1-ethyl-3-(3-methoxypropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110973146
1-ethyl-3-(furan-2-ylmethyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110937135

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide (CID 111048641) is 2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide is I.N/C(=N\Cc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCCc1ccccc1.
What is the InChIKey of 2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is KFOAIILMVLOHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2.HI/c22-21(24-11-10-16-4-2-1-3-5-16)25-14-17-6-8-18(9-7-17)20(28)26-13-12-23-19(27)15-26;/h1-9H,10-15H2,(H,23,27)(H3,22,24,25);1H.
What are the key properties of 2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 507.38 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111048641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).