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

C23H39IN4O2S — CID 109489346

IUPACN',2,2-trimethyl-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc(OCCN(C)C2CCOCC2)c1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C23H38N4O2S.HI/c1-23(2)18-27(11-15-30-23)22(24-3)25-17-19-6-5-7-21(16-19)29-14-10-26(4)20-8-12-28-13-9-20;/h5-7,16,20H,8-15,17-18H2,1-4H3,(H,24,25);1H
InChIKeyNVUYSWVEAAHXMV-UHFFFAOYSA-N
MW562.56 g/mol
LogP3.70
Rot. Bonds7

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

N',2,2-trimethyl-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109489346) has the molecular formula C23H39IN4O2S and a molecular weight of 562.56 g/mol. Its IUPAC name is N',2,2-trimethyl-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN',2,2-trimethyl-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109489346
Molecular FormulaC23H39IN4O2S
Molecular Weight562.56 g/mol
Exact Mass562.18
IUPAC NameN',2,2-trimethyl-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc(OCCN(C)C2CCOCC2)c1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C23H38N4O2S.HI/c1-23(2)18-27(11-15-30-23)22(24-3)25-17-19-6-5-7-21(16-19)29-14-10-26(4)20-8-12-28-13-9-20;/h5-7,16,20H,8-15,17-18H2,1-4H3,(H,24,25);1H
InChIKeyNVUYSWVEAAHXMV-UHFFFAOYSA-N
XLogP3.70
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.56
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N'-methyl-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732796
1-(cyclopropylmethyl)-2-methyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111868180
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982432
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006254
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360008
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111739802
N-benzyl-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488258
N-[2-(3-ethoxyphenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487724
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 111306885
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 111609539
2-amino-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]acetamide
CID 119875630
N'-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489523

Frequently Asked Questions

What is the IUPAC name of N',2,2-trimethyl-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N',2,2-trimethyl-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109489346) is N',2,2-trimethyl-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N',2,2-trimethyl-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N',2,2-trimethyl-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is C/N=C(\NCc1cccc(OCCN(C)C2CCOCC2)c1)N1CCSC(C)(C)C1.I.
What is the InChIKey of N',2,2-trimethyl-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is NVUYSWVEAAHXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O2S.HI/c1-23(2)18-27(11-15-30-23)22(24-3)25-17-19-6-5-7-21(16-19)29-14-10-26(4)20-8-12-28-13-9-20;/h5-7,16,20H,8-15,17-18H2,1-4H3,(H,24,25);1H.
What are the key properties of N',2,2-trimethyl-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N',2,2-trimethyl-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 562.56 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',2,2-trimethyl-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109489346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).