1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine

C22H37N5O — CID 109464984

IUPAC1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine
SMILESCCc1ccc(C(C)(C)CN/C(=N/C)NCCN2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C22H37N5O/c1-6-19-7-9-20(10-8-19)22(3,4)17-25-21(23-5)24-11-12-26-13-15-27(16-14-26)18(2)28/h7-10H,6,11-17H2,1-5H3,(H2,23,24,25)
InChIKeyVCYSJHZEGWLZRX-UHFFFAOYSA-N
MW387.57 g/mol
LogP1.86
Rot. Bonds7

About 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine

1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine (PubChem CID 109464984) has the molecular formula C22H37N5O and a molecular weight of 387.57 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine
PubChem CID109464984
Molecular FormulaC22H37N5O
Molecular Weight387.57 g/mol
Exact Mass387.30
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine
SMILESCCc1ccc(C(C)(C)CN/C(=N/C)NCCN2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C22H37N5O/c1-6-19-7-9-20(10-8-19)22(3,4)17-25-21(23-5)24-11-12-26-13-15-27(16-14-26)18(2)28/h7-10H,6,11-17H2,1-5H3,(H2,23,24,25)
InChIKeyVCYSJHZEGWLZRX-UHFFFAOYSA-N
XLogP1.86
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 51.86
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-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581760
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methylguanidine
CID 111569189
3-[[N-[2-(4-ethylphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 109465150
1-(2-tert-butylsulfonylethyl)-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine
CID 109465078
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 75420879
2-methyl-1-(2-methyl-2-phenylpropyl)-3-(2-morpholin-4-ylethyl)guanidine
CID 111062892
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 109464758
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111414178
1-[2-(4-tert-butylphenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111892212
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473413
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111867850
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111846496

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine (CID 109464984) is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine is CCc1ccc(C(C)(C)CN/C(=N/C)NCCN2CCN(C(C)=O)CC2)cc1.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine?
The InChIKey is VCYSJHZEGWLZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O/c1-6-19-7-9-20(10-8-19)22(3,4)17-25-21(23-5)24-11-12-26-13-15-27(16-14-26)18(2)28/h7-10H,6,11-17H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine?
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine has a molecular weight of 387.57 g/mol, XLogP of 1.86, 7 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-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine is sourced from PubChem (CID 109464984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).