1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine

C19H31N5O — CID 111358982

IUPAC1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1C)NCCN1CCN(C(C)=O)CC1
InChIInChI=1S/C19H31N5O/c1-4-20-19(22-15-18-8-6-5-7-16(18)2)21-9-10-23-11-13-24(14-12-23)17(3)25/h5-8H,4,9-15H2,1-3H3,(H2,20,21,22)
InChIKeyWPPTXRGSLGDNMB-UHFFFAOYSA-N
MW345.49 g/mol
LogP1.21
Rot. Bonds6

About 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine

1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine (PubChem CID 111358982) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
PubChem CID111358982
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1C)NCCN1CCN(C(C)=O)CC1
InChIInChI=1S/C19H31N5O/c1-4-20-19(22-15-18-8-6-5-7-16(18)2)21-9-10-23-11-13-24(14-12-23)17(3)25/h5-8H,4,9-15H2,1-3H3,(H2,20,21,22)
InChIKeyWPPTXRGSLGDNMB-UHFFFAOYSA-N
XLogP1.21
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.21
H-Bond Donors ≤ 52
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-acetylpiperazin-1-yl)ethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine
CID 111937577
1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111839001
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-3-ethylguanidine;hydroiodide
CID 110952597
1-ethyl-2-[(2-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111360114
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(2,4-dichlorophenyl)methyl]-3-ethylguanidine
CID 111198108
1-ethyl-2-[(2-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111359007
1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360982
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111199678
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524178
1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111358931
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111938459
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111938458

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine (CID 111358982) is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1C)NCCN1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine?
The InChIKey is WPPTXRGSLGDNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O/c1-4-20-19(22-15-18-8-6-5-7-16(18)2)21-9-10-23-11-13-24(14-12-23)17(3)25/h5-8H,4,9-15H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine?
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine has a molecular weight of 345.49 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111358982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).