1-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine

C18H28N4O — CID 111151756

IUPAC1-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESCCCCN/C(=N/Cc1ccc(N2CCCC2=O)cc1)NCC
InChIInChI=1S/C18H28N4O/c1-3-5-12-20-18(19-4-2)21-14-15-8-10-16(11-9-15)22-13-6-7-17(22)23/h8-11H,3-7,12-14H2,1-2H3,(H2,19,20,21)
InChIKeyFQQWTPLSLKOPSM-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.67
Rot. Bonds7

About 1-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine

1-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (PubChem CID 111151756) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
PubChem CID111151756
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name1-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESCCCCN/C(=N/Cc1ccc(N2CCCC2=O)cc1)NCC
InChIInChI=1S/C18H28N4O/c1-3-5-12-20-18(19-4-2)21-14-15-8-10-16(11-9-15)22-13-6-7-17(22)23/h8-11H,3-7,12-14H2,1-2H3,(H2,19,20,21)
InChIKeyFQQWTPLSLKOPSM-UHFFFAOYSA-N
XLogP2.67
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-ethoxypropyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111222025
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(3-phenylpropyl)guanidine
CID 111198560
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111413634
1-ethyl-3-(5-methoxypentyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111414255
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412887
1-tert-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 110966358
ethyl 4-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]butanoate
CID 111413866
1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415849
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111573451
1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413624
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412682
1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415848

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (CID 111151756) is 1-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is CCCCN/C(=N/Cc1ccc(N2CCCC2=O)cc1)NCC.
What is the InChIKey of 1-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The InChIKey is FQQWTPLSLKOPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-3-5-12-20-18(19-4-2)21-14-15-8-10-16(11-9-15)22-13-6-7-17(22)23/h8-11H,3-7,12-14H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
1-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 316.45 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111151756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).