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

C24H33N3O2 — CID 111217079

IUPAC1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC)NCC1(c2ccccc2C)CCOCC1
InChIInChI=1S/C24H33N3O2/c1-4-25-23(26-17-20-10-6-8-12-22(20)28-3)27-18-24(13-15-29-16-14-24)21-11-7-5-9-19(21)2/h5-12H,4,13-18H2,1-3H3,(H2,25,26,27)
InChIKeyDLAYPQYJZXIUDR-UHFFFAOYSA-N
MW395.55 g/mol
LogP3.81
Rot. Bonds7

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

1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine (PubChem CID 111217079) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
PubChem CID111217079
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Name1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC)NCC1(c2ccccc2C)CCOCC1
InChIInChI=1S/C24H33N3O2/c1-4-25-23(26-17-20-10-6-8-12-22(20)28-3)27-18-24(13-15-29-16-14-24)21-11-7-5-9-19(21)2/h5-12H,4,13-18H2,1-3H3,(H2,25,26,27)
InChIKeyDLAYPQYJZXIUDR-UHFFFAOYSA-N
XLogP3.81
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111836335
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine
CID 111828869
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111879218
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111682676
1-ethyl-3-(2-methoxyethyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110939501
2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111360435
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111266997
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine
CID 111844901
1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937327
1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111184147
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111903023
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111340914

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine (CID 111217079) is 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine is CCN/C(=N\Cc1ccccc1OC)NCC1(c2ccccc2C)CCOCC1.
What is the InChIKey of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The InChIKey is DLAYPQYJZXIUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-4-25-23(26-17-20-10-6-8-12-22(20)28-3)27-18-24(13-15-29-16-14-24)21-11-7-5-9-19(21)2/h5-12H,4,13-18H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine has a molecular weight of 395.55 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine is sourced from PubChem (CID 111217079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).