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

C20H30N4O3 — CID 111413782

IUPAC1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCC1(O)CCOCC1
InChIInChI=1S/C20H30N4O3/c1-2-21-19(23-15-20(26)9-12-27-13-10-20)22-14-16-5-7-17(8-6-16)24-11-3-4-18(24)25/h5-8,26H,2-4,9-15H2,1H3,(H2,21,22,23)
InChIKeyDBMOWEPENJFDNM-UHFFFAOYSA-N
MW374.49 g/mol
LogP1.41
Rot. Bonds6

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

1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (PubChem CID 111413782) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
PubChem CID111413782
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCC1(O)CCOCC1
InChIInChI=1S/C20H30N4O3/c1-2-21-19(23-15-20(26)9-12-27-13-10-20)22-14-16-5-7-17(8-6-16)24-11-3-4-18(24)25/h5-8,26H,2-4,9-15H2,1H3,(H2,21,22,23)
InChIKeyDBMOWEPENJFDNM-UHFFFAOYSA-N
XLogP1.41
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-3-[(1-hydroxycyclobutyl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111840388
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 111840434
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111021721
1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111180542
1-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111151756
1-tert-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 110966358
1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411744
1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111244938
1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111180382
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111413634
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111243538
1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111931939

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (CID 111413782) is 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCC1(O)CCOCC1.
What is the InChIKey of 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The InChIKey is DBMOWEPENJFDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-2-21-19(23-15-20(26)9-12-27-13-10-20)22-14-16-5-7-17(8-6-16)24-11-3-4-18(24)25/h5-8,26H,2-4,9-15H2,1H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 374.49 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111413782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).