1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine

C23H36N4O3 — CID 111409089

IUPAC1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN1CCCC1=O)NCCCOCC1CCCO1
InChIInChI=1S/C23H36N4O3/c1-2-24-23(25-12-7-14-29-18-21-10-6-15-30-21)26-16-19-8-3-4-9-20(19)17-27-13-5-11-22(27)28/h3-4,8-9,21H,2,5-7,10-18H2,1H3,(H2,24,25,26)
InChIKeyPKLABGFZXLMCJN-UHFFFAOYSA-N
MW416.57 g/mol
LogP2.45
Rot. Bonds11

About 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine

1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111409089) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111409089
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Name1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN1CCCC1=O)NCCCOCC1CCCO1
InChIInChI=1S/C23H36N4O3/c1-2-24-23(25-12-7-14-29-18-21-10-6-15-30-21)26-16-19-8-3-4-9-20(19)17-27-13-5-11-22(27)28/h3-4,8-9,21H,2,5-7,10-18H2,1H3,(H2,24,25,26)
InChIKeyPKLABGFZXLMCJN-UHFFFAOYSA-N
XLogP2.45
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
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-(3-ethoxypropyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111221759
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111408411
1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111375136
2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409239
1,3-diethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110914902
1-ethyl-3-(2-methoxyethyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110939405
1-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111225208
1-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004738
1-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111903945
tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883698
tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111883699
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111362539

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (CID 111409089) is 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1CN1CCCC1=O)NCCCOCC1CCCO1.
What is the InChIKey of 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is PKLABGFZXLMCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-2-24-23(25-12-7-14-29-18-21-10-6-15-30-21)26-16-19-8-3-4-9-20(19)17-27-13-5-11-22(27)28/h3-4,8-9,21H,2,5-7,10-18H2,1H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 416.57 g/mol, XLogP of 2.45, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111409089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).