1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethylguanidine

C21H32ClN5O — CID 111639980

IUPAC1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\CC1(c2cccc(Cl)c2)CC1)NCCN1CCN(C(C)=O)CC1
InChIInChI=1S/C21H32ClN5O/c1-3-23-20(24-9-10-26-11-13-27(14-12-26)17(2)28)25-16-21(7-8-21)18-5-4-6-19(22)15-18/h4-6,15H,3,7-14,16H2,1-2H3,(H2,23,24,25)
InChIKeyJPJYIJUVZKRNPB-UHFFFAOYSA-N
MW405.97 g/mol
LogP2.09
Rot. Bonds7

About 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethylguanidine

1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethylguanidine (PubChem CID 111639980) has the molecular formula C21H32ClN5O and a molecular weight of 405.97 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethylguanidine
PubChem CID111639980
Molecular FormulaC21H32ClN5O
Molecular Weight405.97 g/mol
Exact Mass405.23
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\CC1(c2cccc(Cl)c2)CC1)NCCN1CCN(C(C)=O)CC1
InChIInChI=1S/C21H32ClN5O/c1-3-23-20(24-9-10-26-11-13-27(14-12-26)17(2)28)25-16-21(7-8-21)18-5-4-6-19(22)15-18/h4-6,15H,3,7-14,16H2,1-2H3,(H2,23,24,25)
InChIKeyJPJYIJUVZKRNPB-UHFFFAOYSA-N
XLogP2.09
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.97
LogP ≤ 52.09
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-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111640505
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111640061
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111640221
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111640072
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(2,4-dichlorophenyl)methyl]-3-ethylguanidine
CID 111198108
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111640512
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111637231
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111640065
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111640085
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856812
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111771965
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111639689

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethylguanidine?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethylguanidine (CID 111639980) is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethylguanidine?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethylguanidine is CCN/C(=N\CC1(c2cccc(Cl)c2)CC1)NCCN1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethylguanidine?
The InChIKey is JPJYIJUVZKRNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN5O/c1-3-23-20(24-9-10-26-11-13-27(14-12-26)17(2)28)25-16-21(7-8-21)18-5-4-6-19(22)15-18/h4-6,15H,3,7-14,16H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethylguanidine?
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethylguanidine has a molecular weight of 405.97 g/mol, XLogP of 2.09, 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]-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethylguanidine is sourced from PubChem (CID 111639980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).