2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]guanidine

C13H18ClN5O — CID 110917770

IUPAC2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]guanidine
SMILESNC(N)=NCC(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H18ClN5O/c14-10-1-3-11(4-2-10)18-5-7-19(8-6-18)12(20)9-17-13(15)16/h1-4H,5-9H2,(H4,15,16,17)
InChIKeySJBWAZTWCPQQGE-UHFFFAOYSA-N
MW295.77 g/mol
LogP0.26
Rot. Bonds3

About 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]guanidine

2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]guanidine (PubChem CID 110917770) has the molecular formula C13H18ClN5O and a molecular weight of 295.77 g/mol. Its IUPAC name is 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]guanidine.

Molecular Properties

Compound Name2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]guanidine
PubChem CID110917770
Molecular FormulaC13H18ClN5O
Molecular Weight295.77 g/mol
Exact Mass295.12
IUPAC Name2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]guanidine
SMILESNC(N)=NCC(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H18ClN5O/c14-10-1-3-11(4-2-10)18-5-7-19(8-6-18)12(20)9-17-13(15)16/h1-4H,5-9H2,(H4,15,16,17)
InChIKeySJBWAZTWCPQQGE-UHFFFAOYSA-N
XLogP0.26
TPSA87.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 50.26
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

N'-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111093183
3-amino-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 43135355
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-cyclopentylguanidine;hydroiodide
CID 119121156
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-cyclohexylguanidine
CID 111093138
1,2-bis[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 122195196
2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-ethylacetamide
CID 111032106
4-(4-fluorophenyl)-N'-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111040310
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111850096
3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanenitrile
CID 4692412
4-chloro-1-[4-(4-chlorophenyl)piperazin-1-yl]butan-1-one
CID 4159401
4-(4-fluorophenyl)-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111088954
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111346330

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]guanidine?
The IUPAC name of 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]guanidine (CID 110917770) is 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]guanidine.
What is the SMILES notation for 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]guanidine?
The canonical SMILES for 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]guanidine is NC(N)=NCC(=O)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]guanidine?
The InChIKey is SJBWAZTWCPQQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5O/c14-10-1-3-11(4-2-10)18-5-7-19(8-6-18)12(20)9-17-13(15)16/h1-4H,5-9H2,(H4,15,16,17).
What are the key properties of 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]guanidine?
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]guanidine has a molecular weight of 295.77 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]guanidine is sourced from PubChem (CID 110917770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).