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

C21H37IN4O — CID 111151977

IUPAC1-butyl-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCCCN/C(=N/Cc1ccccc1CN1CC(C)OC(C)C1)NCC.I
InChIInChI=1S/C21H36N4O.HI/c1-5-7-12-23-21(22-6-2)24-13-19-10-8-9-11-20(19)16-25-14-17(3)26-18(4)15-25;/h8-11,17-18H,5-7,12-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyNDKCNZVVYXSRRM-UHFFFAOYSA-N
MW488.46 g/mol
LogP3.77
Rot. Bonds8

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

1-butyl-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111151977) has the molecular formula C21H37IN4O and a molecular weight of 488.46 g/mol. Its IUPAC name is 1-butyl-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
PubChem CID111151977
Molecular FormulaC21H37IN4O
Molecular Weight488.46 g/mol
Exact Mass488.20
IUPAC Name1-butyl-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCCCN/C(=N/Cc1ccccc1CN1CC(C)OC(C)C1)NCC.I
InChIInChI=1S/C21H36N4O.HI/c1-5-7-12-23-21(22-6-2)24-13-19-10-8-9-11-20(19)16-25-14-17(3)26-18(4)15-25;/h8-11,17-18H,5-7,12-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyNDKCNZVVYXSRRM-UHFFFAOYSA-N
XLogP3.77
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111221862
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-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406378
2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-prop-2-enylguanidine
CID 110980879
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-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409239
1-butyl-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151367
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-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111605424
2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111313276
2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419946
2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-ethylguanidine
CID 111845285

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide (CID 111151977) is 1-butyl-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide is CCCCN/C(=N/Cc1ccccc1CN1CC(C)OC(C)C1)NCC.I.
What is the InChIKey of 1-butyl-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is NDKCNZVVYXSRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O.HI/c1-5-7-12-23-21(22-6-2)24-13-19-10-8-9-11-20(19)16-25-14-17(3)26-18(4)15-25;/h8-11,17-18H,5-7,12-16H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-butyl-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide?
1-butyl-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 488.46 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111151977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).