1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-prop-2-enylguanidine

C18H27N5O — CID 110981133

IUPAC1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/CC(=O)N1CCN(c2ccccc2)CC1)NCC
InChIInChI=1S/C18H27N5O/c1-3-10-20-18(19-4-2)21-15-17(24)23-13-11-22(12-14-23)16-8-6-5-7-9-16/h3,5-9H,1,4,10-15H2,2H3,(H2,19,20,21)
InChIKeyFDTZOIWWVXVAPT-UHFFFAOYSA-N
MW329.45 g/mol
LogP1.08
Rot. Bonds6

About 1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-prop-2-enylguanidine

1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-prop-2-enylguanidine (PubChem CID 110981133) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-prop-2-enylguanidine
PubChem CID110981133
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/CC(=O)N1CCN(c2ccccc2)CC1)NCC
InChIInChI=1S/C18H27N5O/c1-3-10-20-18(19-4-2)21-15-17(24)23-13-11-22(12-14-23)16-8-6-5-7-9-16/h3,5-9H,1,4,10-15H2,2H3,(H2,19,20,21)
InChIKeyFDTZOIWWVXVAPT-UHFFFAOYSA-N
XLogP1.08
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.08
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,3-diethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110917320
1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925713
1-ethyl-3-(2-methylpropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111178687
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine
CID 110982629
1-ethyl-3-(3-methoxypropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 110974660
tert-butyl N-[2-[[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111883727
1-(4-ethoxybutyl)-3-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111945463
1-(4-ethoxybutyl)-3-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111945462
1-(3-butoxypropyl)-3-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111240020
2-methyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981322
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111535060
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111523938

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-prop-2-enylguanidine?
The IUPAC name of 1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-prop-2-enylguanidine (CID 110981133) is 1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-prop-2-enylguanidine?
The canonical SMILES for 1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-prop-2-enylguanidine is C=CCN/C(=N/CC(=O)N1CCN(c2ccccc2)CC1)NCC.
What is the InChIKey of 1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-prop-2-enylguanidine?
The InChIKey is FDTZOIWWVXVAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O/c1-3-10-20-18(19-4-2)21-15-17(24)23-13-11-22(12-14-23)16-8-6-5-7-9-16/h3,5-9H,1,4,10-15H2,2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-prop-2-enylguanidine?
1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-prop-2-enylguanidine has a molecular weight of 329.45 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 110981133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).