1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine

C22H32N4O4 — CID 111929693

IUPAC1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCC1(c2ccc3c(c2)OCO3)CCOCC1
InChIInChI=1S/C22H32N4O4/c1-2-23-21(24-14-20(27)26-9-3-4-10-26)25-15-22(7-11-28-12-8-22)17-5-6-18-19(13-17)30-16-29-18/h5-6,13H,2-4,7-12,14-16H2,1H3,(H2,23,24,25)
InChIKeyAIEYFDRUYMLZNO-UHFFFAOYSA-N
MW416.52 g/mol
LogP1.64
Rot. Bonds6

About 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine

1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine (PubChem CID 111929693) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
PubChem CID111929693
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCC1(c2ccc3c(c2)OCO3)CCOCC1
InChIInChI=1S/C22H32N4O4/c1-2-23-21(24-14-20(27)26-9-3-4-10-26)25-15-22(7-11-28-12-8-22)17-5-6-18-19(13-17)30-16-29-18/h5-6,13H,2-4,7-12,14-16H2,1H3,(H2,23,24,25)
InChIKeyAIEYFDRUYMLZNO-UHFFFAOYSA-N
XLogP1.64
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929159
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]azepane-1-carboxamide
CID 47873460
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 110934579
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 110934578
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111957688
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111608436
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952652
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine
CID 111903099
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940782
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111844755
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416699
1-[[[[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570973

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The IUPAC name of 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine (CID 111929693) is 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The canonical SMILES for 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine is CCN/C(=N\CC(=O)N1CCCC1)NCC1(c2ccc3c(c2)OCO3)CCOCC1.
What is the InChIKey of 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The InChIKey is AIEYFDRUYMLZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-2-23-21(24-14-20(27)26-9-3-4-10-26)25-15-22(7-11-28-12-8-22)17-5-6-18-19(13-17)30-16-29-18/h5-6,13H,2-4,7-12,14-16H2,1H3,(H2,23,24,25).
What are the key properties of 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine has a molecular weight of 416.52 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine is sourced from PubChem (CID 111929693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).