1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine

C22H34N4O3 — CID 111667306

IUPAC1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCCCOC1CCOCC1
InChIInChI=1S/C22H34N4O3/c1-2-23-22(24-12-4-14-29-20-10-15-28-16-11-20)25-17-18-6-8-19(9-7-18)26-13-3-5-21(26)27/h6-9,20H,2-5,10-17H2,1H3,(H2,23,24,25)
InChIKeyNXEBTWFEAWIVOT-UHFFFAOYSA-N
MW402.54 g/mol
LogP2.45
Rot. Bonds9

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

1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (PubChem CID 111667306) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
PubChem CID111667306
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCCCOC1CCOCC1
InChIInChI=1S/C22H34N4O3/c1-2-23-22(24-12-4-14-29-20-10-15-28-16-11-20)25-17-18-6-8-19(9-7-18)26-13-3-5-21(26)27/h6-9,20H,2-5,10-17H2,1H3,(H2,23,24,25)
InChIKeyNXEBTWFEAWIVOT-UHFFFAOYSA-N
XLogP2.45
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111645852
1-(3-ethoxypropyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111222025
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111391842
1-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111151756
1-ethyl-3-(5-methoxypentyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111414255
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(3-phenylpropyl)guanidine
CID 111198560
ethyl 4-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]butanoate
CID 111413866
1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111180542
1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413624
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111413634
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412887
1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413782

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (CID 111667306) is 1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCCCOC1CCOCC1.
What is the InChIKey of 1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The InChIKey is NXEBTWFEAWIVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-2-23-22(24-12-4-14-29-20-10-15-28-16-11-20)25-17-18-6-8-19(9-7-18)26-13-3-5-21(26)27/h6-9,20H,2-5,10-17H2,1H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 402.54 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111667306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).