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

C26H37N3O3 — CID 111588845

IUPAC1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccc(OC)cc2)CCOCC1)NCCc1ccc(C)c(OC)c1
InChIInChI=1S/C26H37N3O3/c1-5-27-25(28-15-12-21-7-6-20(2)24(18-21)31-4)29-19-26(13-16-32-17-14-26)22-8-10-23(30-3)11-9-22/h6-11,18H,5,12-17,19H2,1-4H3,(H2,27,28,29)
InChIKeyZDDLTBKQVVZXOZ-UHFFFAOYSA-N
MW439.60 g/mol
LogP3.86
Rot. Bonds9

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

1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine (PubChem CID 111588845) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
PubChem CID111588845
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC Name1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccc(OC)cc2)CCOCC1)NCCc1ccc(C)c(OC)c1
InChIInChI=1S/C26H37N3O3/c1-5-27-25(28-15-12-21-7-6-20(2)24(18-21)31-4)29-19-26(13-16-32-17-14-26)22-8-10-23(30-3)11-9-22/h6-11,18H,5,12-17,19H2,1-4H3,(H2,27,28,29)
InChIKeyZDDLTBKQVVZXOZ-UHFFFAOYSA-N
XLogP3.86
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.86
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-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111213029
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(3-phenylpropyl)guanidine
CID 111198438
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methylpropyl)guanidine
CID 111180749
1-(cyclopropylmethyl)-3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111867643
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111410899
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111717420
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111340914
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402053
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111665080
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348458
2-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111588580
1-cyclopentyl-3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110989990

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine (CID 111588845) is 1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine is CCN/C(=N\CC1(c2ccc(OC)cc2)CCOCC1)NCCc1ccc(C)c(OC)c1.
What is the InChIKey of 1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine?
The InChIKey is ZDDLTBKQVVZXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O3/c1-5-27-25(28-15-12-21-7-6-20(2)24(18-21)31-4)29-19-26(13-16-32-17-14-26)22-8-10-23(30-3)11-9-22/h6-11,18H,5,12-17,19H2,1-4H3,(H2,27,28,29).
What are the key properties of 1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine?
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine has a molecular weight of 439.60 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine is sourced from PubChem (CID 111588845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).