1-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine

C24H34N4O2 — CID 111191642

IUPAC1-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
SMILESCCN/C(=N\CC1(c2cc(C)ccc2OC)CCOCC1)NCCc1ccccn1
InChIInChI=1S/C24H34N4O2/c1-4-25-23(27-14-10-20-7-5-6-13-26-20)28-18-24(11-15-30-16-12-24)21-17-19(2)8-9-22(21)29-3/h5-9,13,17H,4,10-12,14-16,18H2,1-3H3,(H2,25,27,28)
InChIKeyFPHBPAPBJFILML-UHFFFAOYSA-N
MW410.56 g/mol
LogP3.24
Rot. Bonds8

About 1-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine

1-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111191642) has the molecular formula C24H34N4O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
PubChem CID111191642
Molecular FormulaC24H34N4O2
Molecular Weight410.56 g/mol
Exact Mass410.27
IUPAC Name1-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
SMILESCCN/C(=N\CC1(c2cc(C)ccc2OC)CCOCC1)NCCc1ccccn1
InChIInChI=1S/C24H34N4O2/c1-4-25-23(27-14-10-20-7-5-6-13-26-20)28-18-24(11-15-30-16-12-24)21-17-19(2)8-9-22(21)29-3/h5-9,13,17H,4,10-12,14-16,18H2,1-3H3,(H2,25,27,28)
InChIKeyFPHBPAPBJFILML-UHFFFAOYSA-N
XLogP3.24
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.24
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-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971640
1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111908222
1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111965544
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111340914
1-butyl-3-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylguanidine
CID 111159549
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111191404
1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013530
1-ethyl-3-(2-methoxyethyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110939501
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191505
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111588845
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111213029
(3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]pyrrolidine-1-carboximidamide
CID 111550134

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine (CID 111191642) is 1-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine is CCN/C(=N\CC1(c2cc(C)ccc2OC)CCOCC1)NCCc1ccccn1.
What is the InChIKey of 1-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is FPHBPAPBJFILML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2/c1-4-25-23(27-14-10-20-7-5-6-13-26-20)28-18-24(11-15-30-16-12-24)21-17-19(2)8-9-22(21)29-3/h5-9,13,17H,4,10-12,14-16,18H2,1-3H3,(H2,25,27,28).
What are the key properties of 1-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine?
1-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 410.56 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111191642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).