2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide

C22H39IN4O2 — CID 111221862

IUPAC2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CC(C)OC(C)C1)NCCCOCC.I
InChIInChI=1S/C22H38N4O2.HI/c1-5-23-22(24-12-9-13-27-6-2)25-14-20-10-7-8-11-21(20)17-26-15-18(3)28-19(4)16-26;/h7-8,10-11,18-19H,5-6,9,12-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyYPZDTRXGLIOYPV-UHFFFAOYSA-N
MW518.48 g/mol
LogP3.40
Rot. Bonds10

About 2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide

2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide (PubChem CID 111221862) has the molecular formula C22H39IN4O2 and a molecular weight of 518.48 g/mol. Its IUPAC name is 2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
PubChem CID111221862
Molecular FormulaC22H39IN4O2
Molecular Weight518.48 g/mol
Exact Mass518.21
IUPAC Name2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CC(C)OC(C)C1)NCCCOCC.I
InChIInChI=1S/C22H38N4O2.HI/c1-5-23-22(24-12-9-13-27-6-2)25-14-20-10-7-8-11-21(20)17-26-15-18(3)28-19(4)16-26;/h7-8,10-11,18-19H,5-6,9,12-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyYPZDTRXGLIOYPV-UHFFFAOYSA-N
XLogP3.40
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.48
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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
2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409239
2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345652
2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-prop-2-enylguanidine
CID 110980879
1-cyclopentyl-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-ethylguanidine
CID 110990679
2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111126950
2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111605424
1-(2-ethoxyethyl)-3-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111895642
1-(3-ethoxypropyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111221759
2-[(2-ethoxyphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222241
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111224826

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide (CID 111221862) is 2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CC(C)OC(C)C1)NCCCOCC.I.
What is the InChIKey of 2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide?
The InChIKey is YPZDTRXGLIOYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2.HI/c1-5-23-22(24-12-9-13-27-6-2)25-14-20-10-7-8-11-21(20)17-26-15-18(3)28-19(4)16-26;/h7-8,10-11,18-19H,5-6,9,12-17H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide?
2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide has a molecular weight of 518.48 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111221862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).