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

C20H32ClN5O2 — CID 111308448

IUPAC2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methylguanidine
SMILESCCN/C(=N\CCN1CCN(C(C)=O)CC1)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C20H32ClN5O2/c1-4-22-20(23-9-10-25-11-13-26(14-12-25)17(2)27)24(3)15-16-28-19-7-5-18(21)6-8-19/h5-8H,4,9-16H2,1-3H3,(H,22,23)
InChIKeyCZDJMEYYPGMCNA-UHFFFAOYSA-N
MW409.96 g/mol
LogP1.78
Rot. Bonds8

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

2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methylguanidine (PubChem CID 111308448) has the molecular formula C20H32ClN5O2 and a molecular weight of 409.96 g/mol. Its IUPAC name is 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methylguanidine.

Molecular Properties

Compound Name2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methylguanidine
PubChem CID111308448
Molecular FormulaC20H32ClN5O2
Molecular Weight409.96 g/mol
Exact Mass409.22
IUPAC Name2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methylguanidine
SMILESCCN/C(=N\CCN1CCN(C(C)=O)CC1)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C20H32ClN5O2/c1-4-22-20(23-9-10-25-11-13-26(14-12-25)17(2)27)24(3)15-16-28-19-7-5-18(21)6-8-19/h5-8H,4,9-16H2,1-3H3,(H,22,23)
InChIKeyCZDJMEYYPGMCNA-UHFFFAOYSA-N
XLogP1.78
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide
CID 111308196
4-acetyl-N'-[2-(4-chlorophenoxy)ethyl]-N-ethylpiperazine-1-carboximidamide
CID 110962823
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
CID 111160379
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111515031
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(2-chlorophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111294910
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111308606
2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111308486
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111308560
1-[2-(4-chlorophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethyl-1-methylguanidine
CID 111308146
2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111308485
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111306340
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-methylguanidine
CID 111308288

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methylguanidine?
The IUPAC name of 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methylguanidine (CID 111308448) is 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methylguanidine.
What is the SMILES notation for 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methylguanidine?
The canonical SMILES for 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methylguanidine is CCN/C(=N\CCN1CCN(C(C)=O)CC1)N(C)CCOc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methylguanidine?
The InChIKey is CZDJMEYYPGMCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN5O2/c1-4-22-20(23-9-10-25-11-13-26(14-12-25)17(2)27)24(3)15-16-28-19-7-5-18(21)6-8-19/h5-8H,4,9-16H2,1-3H3,(H,22,23).
What are the key properties of 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methylguanidine?
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methylguanidine has a molecular weight of 409.96 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methylguanidine is sourced from PubChem (CID 111308448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).