1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine

C22H38N4O3 — CID 111368675

IUPAC1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OCCOC)c1)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C22H38N4O3/c1-5-23-22(25-15-21-17-26(9-10-28-21)16-18(2)3)24-14-19-7-6-8-20(13-19)29-12-11-27-4/h6-8,13,18,21H,5,9-12,14-17H2,1-4H3,(H2,23,24,25)
InChIKeyXEDDITCDIULXCA-UHFFFAOYSA-N
MW406.57 g/mol
LogP2.12
Rot. Bonds11

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

1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (PubChem CID 111368675) has the molecular formula C22H38N4O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
PubChem CID111368675
Molecular FormulaC22H38N4O3
Molecular Weight406.57 g/mol
Exact Mass406.29
IUPAC Name1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OCCOC)c1)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C22H38N4O3/c1-5-23-22(25-15-21-17-26(9-10-28-21)16-18(2)3)24-14-19-7-6-8-20(13-19)29-12-11-27-4/h6-8,13,18,21H,5,9-12,14-17H2,1-4H3,(H2,23,24,25)
InChIKeyXEDDITCDIULXCA-UHFFFAOYSA-N
XLogP2.12
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 52.12
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

N-ethyl-3-[[[ethylamino-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]methylidene]amino]methyl]benzamide
CID 111369155
1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111369326
N-[3-[[[ethylamino-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111368920
1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111369592
N-ethyl-4-[[[ethylamino-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111369860
1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111368827
4-[[[ethylamino-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111368964
1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111839137
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111767174
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369911
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111831422
1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111369517

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (CID 111368675) is 1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is CCN/C(=N\Cc1cccc(OCCOC)c1)NCC1CN(CC(C)C)CCO1.
What is the InChIKey of 1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The InChIKey is XEDDITCDIULXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3/c1-5-23-22(25-15-21-17-26(9-10-28-21)16-18(2)3)24-14-19-7-6-8-20(13-19)29-12-11-27-4/h6-8,13,18,21H,5,9-12,14-17H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine has a molecular weight of 406.57 g/mol, XLogP of 2.12, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is sourced from PubChem (CID 111368675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).