1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine

C23H36N4O2 — CID 111967963

IUPAC1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESCCOC(CCN/C(=N\C)NCc1ccc(N2CCCC2=O)cc1)C1CCCC1
InChIInChI=1S/C23H36N4O2/c1-3-29-21(19-7-4-5-8-19)14-15-25-23(24-2)26-17-18-10-12-20(13-11-18)27-16-6-9-22(27)28/h10-13,19,21H,3-9,14-17H2,1-2H3,(H2,24,25,26)
InChIKeyDTFNYFIWJZUROD-UHFFFAOYSA-N
MW400.57 g/mol
LogP3.46
Rot. Bonds9

About 1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine

1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (PubChem CID 111967963) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
PubChem CID111967963
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC Name1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESCCOC(CCN/C(=N\C)NCc1ccc(N2CCCC2=O)cc1)C1CCCC1
InChIInChI=1S/C23H36N4O2/c1-3-29-21(19-7-4-5-8-19)14-15-25-23(24-2)26-17-18-10-12-20(13-11-18)27-16-6-9-22(27)28/h10-13,19,21H,3-9,14-17H2,1-2H3,(H2,24,25,26)
InChIKeyDTFNYFIWJZUROD-UHFFFAOYSA-N
XLogP3.46
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 53.46
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'}

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Related Compounds

1-ethyl-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413084
1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
CID 111944079
1-butyl-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111151603
2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412475
2-methyl-1-[2-(4-methylphenyl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111601627
ethyl 4-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328818
ethyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111412999
2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111414021
1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413520
2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412752
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111386763
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 109468697

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (CID 111967963) is 1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is CCOC(CCN/C(=N\C)NCc1ccc(N2CCCC2=O)cc1)C1CCCC1.
What is the InChIKey of 1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The InChIKey is DTFNYFIWJZUROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2/c1-3-29-21(19-7-4-5-8-19)14-15-25-23(24-2)26-17-18-10-12-20(13-11-18)27-16-6-9-22(27)28/h10-13,19,21H,3-9,14-17H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 400.57 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111967963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).