2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

C25H42N4O3 — CID 111409239

IUPAC2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN1CC(C)OC(C)C1)NCCCOCC1CCCO1
InChIInChI=1S/C25H42N4O3/c1-4-26-25(27-12-8-13-30-19-24-11-7-14-31-24)28-15-22-9-5-6-10-23(22)18-29-16-20(2)32-21(3)17-29/h5-6,9-10,20-21,24H,4,7-8,11-19H2,1-3H3,(H2,26,27,28)
InChIKeyXZHKWOZRXWZRHE-UHFFFAOYSA-N
MW446.64 g/mol
LogP2.94
Rot. Bonds11

About 2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (PubChem CID 111409239) has the molecular formula C25H42N4O3 and a molecular weight of 446.64 g/mol. Its IUPAC name is 2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
PubChem CID111409239
Molecular FormulaC25H42N4O3
Molecular Weight446.64 g/mol
Exact Mass446.33
IUPAC Name2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN1CC(C)OC(C)C1)NCCCOCC1CCCO1
InChIInChI=1S/C25H42N4O3/c1-4-26-25(27-12-8-13-30-19-24-11-7-14-31-24)28-15-22-9-5-6-10-23(22)18-29-16-20(2)32-21(3)17-29/h5-6,9-10,20-21,24H,4,7-8,11-19H2,1-3H3,(H2,26,27,28)
InChIKeyXZHKWOZRXWZRHE-UHFFFAOYSA-N
XLogP2.94
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111375136
2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111221862
2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406378
1-butyl-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111151977
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111409089
2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345652
1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111642119
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111407613
1-cyclopentyl-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-ethylguanidine
CID 110990679
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368280
1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111967938
2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111126950

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The IUPAC name of 2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (CID 111409239) is 2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The canonical SMILES for 2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is CCN/C(=N\Cc1ccccc1CN1CC(C)OC(C)C1)NCCCOCC1CCCO1.
What is the InChIKey of 2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The InChIKey is XZHKWOZRXWZRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O3/c1-4-26-25(27-12-8-13-30-19-24-11-7-14-31-24)28-15-22-9-5-6-10-23(22)18-29-16-20(2)32-21(3)17-29/h5-6,9-10,20-21,24H,4,7-8,11-19H2,1-3H3,(H2,26,27,28).
What are the key properties of 2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine has a molecular weight of 446.64 g/mol, XLogP of 2.94, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111409239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).