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

C23H30N4O3 — CID 111413462

IUPAC1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(OCCOC)cc1)NCc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C23H30N4O3/c1-24-23(26-17-19-7-11-21(12-8-19)30-15-14-29-2)25-16-18-5-9-20(10-6-18)27-13-3-4-22(27)28/h5-12H,3-4,13-17H2,1-2H3,(H2,24,25,26)
InChIKeyTWUYWVBLQHWKIY-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.70
Rot. Bonds9

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

1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (PubChem CID 111413462) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
PubChem CID111413462
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(OCCOC)cc1)NCc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C23H30N4O3/c1-24-23(26-17-19-7-11-21(12-8-19)30-15-14-29-2)25-16-18-5-9-20(10-6-18)27-13-3-4-22(27)28/h5-12H,3-4,13-17H2,1-2H3,(H2,24,25,26)
InChIKeyTWUYWVBLQHWKIY-UHFFFAOYSA-N
XLogP2.70
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.70
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-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111414041
1-ethyl-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413084
1-[(4-cyanophenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412908
1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412371
1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111789710
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111366783
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111201809
methyl 5-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111414019
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412906
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413906
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412963
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-prop-2-enylguanidine
CID 110982059

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (CID 111413462) is 1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is C/N=C(\NCc1ccc(OCCOC)cc1)NCc1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The InChIKey is TWUYWVBLQHWKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-24-23(26-17-19-7-11-21(12-8-19)30-15-14-29-2)25-16-18-5-9-20(10-6-18)27-13-3-4-22(27)28/h5-12H,3-4,13-17H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 410.52 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111413462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).