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

C22H34N4O3 — CID 111929159

IUPAC1-ethyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCC1(c2ccc(OC)cc2)CCOCC1
InChIInChI=1S/C22H34N4O3/c1-3-23-21(24-16-20(27)26-12-4-5-13-26)25-17-22(10-14-29-15-11-22)18-6-8-19(28-2)9-7-18/h6-9H,3-5,10-17H2,1-2H3,(H2,23,24,25)
InChIKeyJKRBDDRVCFGPFZ-UHFFFAOYSA-N
MW402.54 g/mol
LogP1.92
Rot. Bonds7

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

1-ethyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine (PubChem CID 111929159) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-ethyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
PubChem CID111929159
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name1-ethyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCC1(c2ccc(OC)cc2)CCOCC1
InChIInChI=1S/C22H34N4O3/c1-3-23-21(24-16-20(27)26-12-4-5-13-26)25-17-22(10-14-29-15-11-22)18-6-8-19(28-2)9-7-18/h6-9H,3-5,10-17H2,1-2H3,(H2,23,24,25)
InChIKeyJKRBDDRVCFGPFZ-UHFFFAOYSA-N
XLogP1.92
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.92
H-Bond Donors ≤ 52
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-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929693
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111169688
1-ethyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897543
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111248966
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111534010
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methylpropyl)guanidine
CID 111180749
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348458
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111663340
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111879218
1-(cyclopropylmethyl)-3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111867643
N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111145788
4-chloro-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 40617546

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The IUPAC name of 1-ethyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine (CID 111929159) is 1-ethyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine is CCN/C(=N\CC(=O)N1CCCC1)NCC1(c2ccc(OC)cc2)CCOCC1.
What is the InChIKey of 1-ethyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The InChIKey is JKRBDDRVCFGPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-3-23-21(24-16-20(27)26-12-4-5-13-26)25-17-22(10-14-29-15-11-22)18-6-8-19(28-2)9-7-18/h6-9H,3-5,10-17H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
1-ethyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine has a molecular weight of 402.54 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine is sourced from PubChem (CID 111929159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).