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

C23H38N4O2 — CID 111020871

IUPAC1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC1(c2ccccc2C)CCOCC1)NCC(C)N1CCOCC1
InChIInChI=1S/C23H38N4O2/c1-4-24-22(25-17-20(3)27-11-15-29-16-12-27)26-18-23(9-13-28-14-10-23)21-8-6-5-7-19(21)2/h5-8,20H,4,9-18H2,1-3H3,(H2,24,25,26)
InChIKeyBYIAOUBXMOWSBP-UHFFFAOYSA-N
MW402.58 g/mol
LogP2.32
Rot. Bonds7

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

1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine (PubChem CID 111020871) has the molecular formula C23H38N4O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine
PubChem CID111020871
Molecular FormulaC23H38N4O2
Molecular Weight402.58 g/mol
Exact Mass402.30
IUPAC Name1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC1(c2ccccc2C)CCOCC1)NCC(C)N1CCOCC1
InChIInChI=1S/C23H38N4O2/c1-4-24-22(25-17-20(3)27-11-15-29-16-12-27)26-18-23(9-13-28-14-10-23)21-8-6-5-7-19(21)2/h5-8,20H,4,9-18H2,1-3H3,(H2,24,25,26)
InChIKeyBYIAOUBXMOWSBP-UHFFFAOYSA-N
XLogP2.32
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 52.32
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-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111021603
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111007097
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111715478
1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111931478
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine
CID 110980036
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021902
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344972
1-ethyl-3-(2-methoxyethyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110939501
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369177
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111827267
1-ethyl-2-[(1-methylcyclopentyl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111760391
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111700499

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine (CID 111020871) is 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine is CCN/C(=N\CC1(c2ccccc2C)CCOCC1)NCC(C)N1CCOCC1.
What is the InChIKey of 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine?
The InChIKey is BYIAOUBXMOWSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O2/c1-4-24-22(25-17-20(3)27-11-15-29-16-12-27)26-18-23(9-13-28-14-10-23)21-8-6-5-7-19(21)2/h5-8,20H,4,9-18H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine?
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine has a molecular weight of 402.58 g/mol, XLogP of 2.32, 7 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-methylphenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111020871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).