1-benzyl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine

C21H25N5O2 — CID 110952096

IUPAC1-benzyl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccccc1)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1
InChIInChI=1S/C21H25N5O2/c1-22-21(24-13-16-5-3-2-4-6-16)25-14-17-7-9-18(10-8-17)20(28)26-12-11-23-19(27)15-26/h2-10H,11-15H2,1H3,(H,23,27)(H2,22,24,25)
InChIKeyZLOBLJGSTYDPRE-UHFFFAOYSA-N
MW379.46 g/mol
LogP1.12
Rot. Bonds5

About 1-benzyl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine

1-benzyl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine (PubChem CID 110952096) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-benzyl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-benzyl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
PubChem CID110952096
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name1-benzyl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccccc1)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1
InChIInChI=1S/C21H25N5O2/c1-22-21(24-13-16-5-3-2-4-6-16)25-14-17-7-9-18(10-8-17)20(28)26-12-11-23-19(27)15-26/h2-10H,11-15H2,1H3,(H,23,27)(H2,22,24,25)
InChIKeyZLOBLJGSTYDPRE-UHFFFAOYSA-N
XLogP1.12
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.12
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'}

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Related Compounds

2-methyl-1-(2-methylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111180963
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111266190
2-methyl-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111854734
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111362265
1-butan-2-yl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110943005
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-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111949657
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 109428555
N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263779
2-methyl-1-(oxolan-3-ylmethyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 119151015
2-methyl-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951876

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine?
The IUPAC name of 1-benzyl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine (CID 110952096) is 1-benzyl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-benzyl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-benzyl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine is C/N=C(\NCc1ccccc1)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1.
What is the InChIKey of 1-benzyl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine?
The InChIKey is ZLOBLJGSTYDPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-22-21(24-13-16-5-3-2-4-6-16)25-14-17-7-9-18(10-8-17)20(28)26-12-11-23-19(27)15-26/h2-10H,11-15H2,1H3,(H,23,27)(H2,22,24,25).
What are the key properties of 1-benzyl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine?
1-benzyl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine has a molecular weight of 379.46 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine is sourced from PubChem (CID 110952096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).