1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine

C23H31N5O — CID 111287561

IUPAC1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
SMILESC/N=C(/NCC(=O)N1CCN(c2ccccc2)CC1)N(C)Cc1ccccc1C
InChIInChI=1S/C23H31N5O/c1-19-9-7-8-10-20(19)18-26(3)23(24-2)25-17-22(29)28-15-13-27(14-16-28)21-11-5-4-6-12-21/h4-12H,13-18H2,1-3H3,(H,24,25)
InChIKeyYOGIAAMATMLNSC-UHFFFAOYSA-N
MW393.54 g/mol
LogP2.35
Rot. Bonds5

About 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine

1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine (PubChem CID 111287561) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
PubChem CID111287561
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
SMILESC/N=C(/NCC(=O)N1CCN(c2ccccc2)CC1)N(C)Cc1ccccc1C
InChIInChI=1S/C23H31N5O/c1-19-9-7-8-10-20(19)18-26(3)23(24-2)25-17-22(29)28-15-13-27(14-16-28)21-11-5-4-6-12-21/h4-12H,13-18H2,1-3H3,(H,24,25)
InChIKeyYOGIAAMATMLNSC-UHFFFAOYSA-N
XLogP2.35
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 52.35
H-Bond Donors ≤ 51
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

1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111297381
3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286971
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111287100
1,1-dimethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea
CID 110371190
1-(dimethylsulfamoyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]formamide
CID 113097467
2-(2,6-dimethylanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 109002134
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111287453
1-benzyl-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110953222
4-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pentanamide
CID 51097137
2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111287563
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-propylguanidine;hydroiodide
CID 111228438
2-methyl-1-(3-methylbutan-2-yl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111001358

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
The IUPAC name of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine (CID 111287561) is 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine is C/N=C(/NCC(=O)N1CCN(c2ccccc2)CC1)N(C)Cc1ccccc1C.
What is the InChIKey of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
The InChIKey is YOGIAAMATMLNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-19-9-7-8-10-20(19)18-26(3)23(24-2)25-17-22(29)28-15-13-27(14-16-28)21-11-5-4-6-12-21/h4-12H,13-18H2,1-3H3,(H,24,25).
What are the key properties of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine has a molecular weight of 393.54 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine is sourced from PubChem (CID 111287561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).