2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-prop-2-ynylguanidine

C18H24ClN5O — CID 111850096

IUPAC2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CC(=O)N1CCN(c2ccc(Cl)cc2)CC1)NCC
InChIInChI=1S/C18H24ClN5O/c1-3-9-21-18(20-4-2)22-14-17(25)24-12-10-23(11-13-24)16-7-5-15(19)6-8-16/h1,5-8H,4,9-14H2,2H3,(H2,20,21,22)
InChIKeyRGWDWYNEKOGWIX-UHFFFAOYSA-N
MW361.88 g/mol
LogP1.18
Rot. Bonds5

About 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-prop-2-ynylguanidine

2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-prop-2-ynylguanidine (PubChem CID 111850096) has the molecular formula C18H24ClN5O and a molecular weight of 361.88 g/mol. Its IUPAC name is 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-prop-2-ynylguanidine
PubChem CID111850096
Molecular FormulaC18H24ClN5O
Molecular Weight361.88 g/mol
Exact Mass361.17
IUPAC Name2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CC(=O)N1CCN(c2ccc(Cl)cc2)CC1)NCC
InChIInChI=1S/C18H24ClN5O/c1-3-9-21-18(20-4-2)22-14-17(25)24-12-10-23(11-13-24)16-7-5-15(19)6-8-16/h1,5-8H,4,9-14H2,2H3,(H2,20,21,22)
InChIKeyRGWDWYNEKOGWIX-UHFFFAOYSA-N
XLogP1.18
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.88
LogP ≤ 51.18
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111346330
1,3-diethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110917320
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627877
1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-prop-2-ynylguanidine
CID 136921745
N-tert-butyl-2-[[[[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-(ethylamino)methylidene]amino]acetamide
CID 111385906
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111197240
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]guanidine
CID 110917770
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111850432
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111197239
1-[2-(4-chlorophenyl)-2-methylpropyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929853
2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-ethylacetamide
CID 111032106
1-ethyl-3-(2-methylpropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111178687

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-prop-2-ynylguanidine?
The IUPAC name of 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-prop-2-ynylguanidine (CID 111850096) is 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-prop-2-ynylguanidine.
What is the SMILES notation for 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-prop-2-ynylguanidine?
The canonical SMILES for 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-prop-2-ynylguanidine is C#CCN/C(=N/CC(=O)N1CCN(c2ccc(Cl)cc2)CC1)NCC.
What is the InChIKey of 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-prop-2-ynylguanidine?
The InChIKey is RGWDWYNEKOGWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O/c1-3-9-21-18(20-4-2)22-14-17(25)24-12-10-23(11-13-24)16-7-5-15(19)6-8-16/h1,5-8H,4,9-14H2,2H3,(H2,20,21,22).
What are the key properties of 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-prop-2-ynylguanidine?
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-prop-2-ynylguanidine has a molecular weight of 361.88 g/mol, XLogP of 1.18, 5 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]-1-ethyl-3-prop-2-ynylguanidine is sourced from PubChem (CID 111850096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).