1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine

C20H33N5O — CID 111937577

IUPAC1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(C)cc1C)NCCN1CCN(C(C)=O)CC1
InChIInChI=1S/C20H33N5O/c1-5-21-20(23-15-19-7-6-16(2)14-17(19)3)22-8-9-24-10-12-25(13-11-24)18(4)26/h6-7,14H,5,8-13,15H2,1-4H3,(H2,21,22,23)
InChIKeyYNWVZLKGKZHJJR-UHFFFAOYSA-N
MW359.52 g/mol
LogP1.52
Rot. Bonds6

About 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine

1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine (PubChem CID 111937577) has the molecular formula C20H33N5O and a molecular weight of 359.52 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine
PubChem CID111937577
Molecular FormulaC20H33N5O
Molecular Weight359.52 g/mol
Exact Mass359.27
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(C)cc1C)NCCN1CCN(C(C)=O)CC1
InChIInChI=1S/C20H33N5O/c1-5-21-20(23-15-19-7-6-16(2)14-17(19)3)22-8-9-24-10-12-25(13-11-24)18(4)26/h6-7,14H,5,8-13,15H2,1-4H3,(H2,21,22,23)
InChIKeyYNWVZLKGKZHJJR-UHFFFAOYSA-N
XLogP1.52
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 51.52
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

2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111938459
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111358982
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111938458
2-[(2,4-dimethylphenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111938610
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
CID 111937787
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(2,4-dichlorophenyl)methyl]-3-ethylguanidine
CID 111198108
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine
CID 111937575
1-[4-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111937942
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-3-ethylguanidine;hydroiodide
CID 110952597
1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111839001
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111225204
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524178

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine (CID 111937577) is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc(C)cc1C)NCCN1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine?
The InChIKey is YNWVZLKGKZHJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O/c1-5-21-20(23-15-19-7-6-16(2)14-17(19)3)22-8-9-24-10-12-25(13-11-24)18(4)26/h6-7,14H,5,8-13,15H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine?
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine has a molecular weight of 359.52 g/mol, XLogP of 1.52, 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]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine is sourced from PubChem (CID 111937577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).