N-ethyl-N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide

C26H37IN4O2 — CID 110984863

IUPACN-ethyl-N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCCN(C)C2CCOCC2)c1)N1CCc2ccccc21.I
InChIInChI=1S/C26H36N4O2.HI/c1-3-27-26(30-14-11-22-8-4-5-10-25(22)30)28-20-21-7-6-9-24(19-21)32-18-15-29(2)23-12-16-31-17-13-23;/h4-10,19,23H,3,11-18,20H2,1-2H3,(H,27,28);1H
InChIKeyXHOHYDZXILDZNV-UHFFFAOYSA-N
MW564.51 g/mol
LogP4.32
Rot. Bonds8

About N-ethyl-N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide

N-ethyl-N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide (PubChem CID 110984863) has the molecular formula C26H37IN4O2 and a molecular weight of 564.51 g/mol. Its IUPAC name is N-ethyl-N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
PubChem CID110984863
Molecular FormulaC26H37IN4O2
Molecular Weight564.51 g/mol
Exact Mass564.20
IUPAC NameN-ethyl-N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCCN(C)C2CCOCC2)c1)N1CCc2ccccc21.I
InChIInChI=1S/C26H36N4O2.HI/c1-3-27-26(30-14-11-22-8-4-5-10-25(22)30)28-20-21-7-6-9-24(19-21)32-18-15-29(2)23-12-16-31-17-13-23;/h4-10,19,23H,3,11-18,20H2,1-2H3,(H,27,28);1H
InChIKeyXHOHYDZXILDZNV-UHFFFAOYSA-N
XLogP4.32
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.51
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

1-tert-butyl-3-ethyl-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 110966697
N-ethyl-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110983387
1-ethyl-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-pentylguanidine
CID 111130334
N-ethyl-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydroindole-1-carboximidamide
CID 110983388
N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111099549
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111876667
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111260635
1-ethyl-3-(5-methylhexan-2-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111203272
2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111099556
2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111099575
1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 111099589
N'-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110983669

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide (CID 110984863) is N-ethyl-N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccc(OCCN(C)C2CCOCC2)c1)N1CCc2ccccc21.I.
What is the InChIKey of N-ethyl-N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?
The InChIKey is XHOHYDZXILDZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2.HI/c1-3-27-26(30-14-11-22-8-4-5-10-25(22)30)28-20-21-7-6-9-24(19-21)32-18-15-29(2)23-12-16-31-17-13-23;/h4-10,19,23H,3,11-18,20H2,1-2H3,(H,27,28);1H.
What are the key properties of N-ethyl-N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?
N-ethyl-N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide has a molecular weight of 564.51 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110984863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).