1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine

C25H36N4O2 — CID 111881223

IUPAC1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
SMILESCCOc1ccccc1CN/C(=N\C)NCc1ccc(CN2CC(C)OC(C)C2)cc1
InChIInChI=1S/C25H36N4O2/c1-5-30-24-9-7-6-8-23(24)15-28-25(26-4)27-14-21-10-12-22(13-11-21)18-29-16-19(2)31-20(3)17-29/h6-13,19-20H,5,14-18H2,1-4H3,(H2,26,27,28)
InChIKeyNXBJIWPLVYWECK-UHFFFAOYSA-N
MW424.59 g/mol
LogP3.56
Rot. Bonds8

About 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine

1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111881223) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
PubChem CID111881223
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
SMILESCCOc1ccccc1CN/C(=N\C)NCc1ccc(CN2CC(C)OC(C)C2)cc1
InChIInChI=1S/C25H36N4O2/c1-5-30-24-9-7-6-8-23(24)15-28-25(26-4)27-14-21-10-12-22(13-11-21)18-29-16-19(2)31-20(3)17-29/h6-13,19-20H,5,14-18H2,1-4H3,(H2,26,27,28)
InChIKeyNXBJIWPLVYWECK-UHFFFAOYSA-N
XLogP3.56
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.56
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-benzyl-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine
CID 110955004
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111881743
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231794
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111881580
1-[(2,5-difluorophenyl)methyl]-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111902582
1-[(2-ethoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181265
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110940387
1-[(2-ethoxyphenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111881114
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359340
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111169177
1-[(2-ethoxyphenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111881073
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977785

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine (CID 111881223) is 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine is CCOc1ccccc1CN/C(=N\C)NCc1ccc(CN2CC(C)OC(C)C2)cc1.
What is the InChIKey of 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is NXBJIWPLVYWECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-5-30-24-9-7-6-8-23(24)15-28-25(26-4)27-14-21-10-12-22(13-11-21)18-29-16-19(2)31-20(3)17-29/h6-13,19-20H,5,14-18H2,1-4H3,(H2,26,27,28).
What are the key properties of 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine?
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 424.59 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111881223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).