1-ethyl-2-[(4-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine

C18H28N4O — CID 111244965

IUPAC1-ethyl-2-[(4-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCCC(=O)N1CCCC1
InChIInChI=1S/C18H28N4O/c1-3-19-18(21-14-16-8-6-15(2)7-9-16)20-11-10-17(23)22-12-4-5-13-22/h6-9H,3-5,10-14H2,1-2H3,(H2,19,20,21)
InChIKeyFSEXRWASAGFMKW-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.06
Rot. Bonds6

About 1-ethyl-2-[(4-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine

1-ethyl-2-[(4-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine (PubChem CID 111244965) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
PubChem CID111244965
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name1-ethyl-2-[(4-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCCC(=O)N1CCCC1
InChIInChI=1S/C18H28N4O/c1-3-19-18(21-14-16-8-6-15(2)7-9-16)20-11-10-17(23)22-12-4-5-13-22/h6-9H,3-5,10-14H2,1-2H3,(H2,19,20,21)
InChIKeyFSEXRWASAGFMKW-UHFFFAOYSA-N
XLogP2.06
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.06
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'}

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Related Compounds

1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111232832
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111366321
1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111366365
1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111366364
1-ethyl-2-[(2-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111359007
2-benzyl-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110953399
N-[2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111244479
1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929258
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 110925101
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111603187
4-[[[ethylamino-[[3-(3-methylpiperidin-1-yl)-3-oxopropyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873784
1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111928621

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[(4-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine (CID 111244965) is 1-ethyl-2-[(4-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(4-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine is CCN/C(=N\Cc1ccc(C)cc1)NCCC(=O)N1CCCC1.
What is the InChIKey of 1-ethyl-2-[(4-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?
The InChIKey is FSEXRWASAGFMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-3-19-18(21-14-16-8-6-15(2)7-9-16)20-11-10-17(23)22-12-4-5-13-22/h6-9H,3-5,10-14H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[(4-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?
1-ethyl-2-[(4-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine has a molecular weight of 316.45 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine is sourced from PubChem (CID 111244965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).