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

C25H42N4O2 — CID 111369177

IUPAC1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2C)CCOCC1)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C25H42N4O2/c1-5-26-24(27-16-22-18-29(12-15-31-22)17-20(2)3)28-19-25(10-13-30-14-11-25)23-9-7-6-8-21(23)4/h6-9,20,22H,5,10-19H2,1-4H3,(H2,26,27,28)
InChIKeyNZIJWDOVBPERFM-UHFFFAOYSA-N
MW430.64 g/mol
LogP2.96
Rot. Bonds8

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

1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (PubChem CID 111369177) has the molecular formula C25H42N4O2 and a molecular weight of 430.64 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
PubChem CID111369177
Molecular FormulaC25H42N4O2
Molecular Weight430.64 g/mol
Exact Mass430.33
IUPAC Name1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2C)CCOCC1)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C25H42N4O2/c1-5-26-24(27-16-22-18-29(12-15-31-22)17-20(2)3)28-19-25(10-13-30-14-11-25)23-9-7-6-8-21(23)4/h6-9,20,22H,5,10-19H2,1-4H3,(H2,26,27,28)
InChIKeyNZIJWDOVBPERFM-UHFFFAOYSA-N
XLogP2.96
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.64
LogP ≤ 52.96
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-methylphenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111020871
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111715478
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine
CID 110980036
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-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344972
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111270889
1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111369326
2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111775876
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369911
1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584120
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368509
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111601875

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (CID 111369177) is 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is CCN/C(=N\CC1(c2ccccc2C)CCOCC1)NCC1CN(CC(C)C)CCO1.
What is the InChIKey of 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The InChIKey is NZIJWDOVBPERFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O2/c1-5-26-24(27-16-22-18-29(12-15-31-22)17-20(2)3)28-19-25(10-13-30-14-11-25)23-9-7-6-8-21(23)4/h6-9,20,22H,5,10-19H2,1-4H3,(H2,26,27,28).
What are the key properties of 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine has a molecular weight of 430.64 g/mol, XLogP of 2.96, 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-methylphenyl)oxan-4-yl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is sourced from PubChem (CID 111369177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).