1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine

C12H22N4O — CID 110982629

IUPAC1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/CC(=O)N1CCCC1)NCC
InChIInChI=1S/C12H22N4O/c1-3-7-14-12(13-4-2)15-10-11(17)16-8-5-6-9-16/h3H,1,4-10H2,2H3,(H2,13,14,15)
InChIKeyHMSKBVPHBNHAMB-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.35
Rot. Bonds5

About 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine

1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine (PubChem CID 110982629) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine
PubChem CID110982629
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/CC(=O)N1CCCC1)NCC
InChIInChI=1S/C12H22N4O/c1-3-7-14-12(13-4-2)15-10-11(17)16-8-5-6-9-16/h3H,1,4-10H2,2H3,(H2,13,14,15)
InChIKeyHMSKBVPHBNHAMB-UHFFFAOYSA-N
XLogP0.35
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-prop-2-enylguanidine
CID 110981133
1-ethyl-3-(2-oxo-2-piperidin-1-ylethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929192
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pentylguanidine;hydroiodide
CID 111128816
1-ethyl-3-(2-methylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111178729
1-ethyl-3-(2-methylsulfanylethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111343577
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111929473
1-ethyl-3-(2-methylsulfonylethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929069
1-(2-ethoxyethyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111895625
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-prop-2-enylguanidine
CID 110982205
1-butan-2-yl-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 110945721
1-ethyl-3-(3-methylbutyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110977508
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111325404

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine?
The IUPAC name of 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine (CID 110982629) is 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine.
What is the SMILES notation for 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine?
The canonical SMILES for 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine is C=CCN/C(=N/CC(=O)N1CCCC1)NCC.
What is the InChIKey of 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine?
The InChIKey is HMSKBVPHBNHAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-3-7-14-12(13-4-2)15-10-11(17)16-8-5-6-9-16/h3H,1,4-10H2,2H3,(H2,13,14,15).
What are the key properties of 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine?
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine has a molecular weight of 238.33 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine is sourced from PubChem (CID 110982629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).