N'-methyl-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide

C25H41IN4O2 — CID 111732796

IUPACN'-methyl-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc(OCCN(C)C2CCOCC2)c1)N1CCC2(CCCC2)C1.I
InChIInChI=1S/C25H40N4O2.HI/c1-26-24(29-13-12-25(20-29)10-3-4-11-25)27-19-21-6-5-7-23(18-21)31-17-14-28(2)22-8-15-30-16-9-22;/h5-7,18,22H,3-4,8-17,19-20H2,1-2H3,(H,26,27);1H
InChIKeyVFWPJOVSZJKAOL-UHFFFAOYSA-N
MW556.53 g/mol
LogP4.14
Rot. Bonds7

About N'-methyl-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide

N'-methyl-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide (PubChem CID 111732796) has the molecular formula C25H41IN4O2 and a molecular weight of 556.53 g/mol. Its IUPAC name is N'-methyl-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
PubChem CID111732796
Molecular FormulaC25H41IN4O2
Molecular Weight556.53 g/mol
Exact Mass556.23
IUPAC NameN'-methyl-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc(OCCN(C)C2CCOCC2)c1)N1CCC2(CCCC2)C1.I
InChIInChI=1S/C25H40N4O2.HI/c1-26-24(29-13-12-25(20-29)10-3-4-11-25)27-19-21-6-5-7-23(18-21)31-17-14-28(2)22-8-15-30-16-9-22;/h5-7,18,22H,3-4,8-17,19-20H2,1-2H3,(H,26,27);1H
InChIKeyVFWPJOVSZJKAOL-UHFFFAOYSA-N
XLogP4.14
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.53
LogP ≤ 54.14
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

N',2,2-trimethyl-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489346
N-[(3-methoxyphenyl)methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111732371
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006254
1-amino-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]cyclopentane-1-carboxamide
CID 119875616
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
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111739802
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360008
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 111609539
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111392031
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 111306885
2-amino-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]acetamide
CID 119875630

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide (CID 111732796) is N'-methyl-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide is C/N=C(\NCc1cccc(OCCN(C)C2CCOCC2)c1)N1CCC2(CCCC2)C1.I.
What is the InChIKey of N'-methyl-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The InChIKey is VFWPJOVSZJKAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O2.HI/c1-26-24(29-13-12-25(20-29)10-3-4-11-25)27-19-21-6-5-7-23(18-21)31-17-14-28(2)22-8-15-30-16-9-22;/h5-7,18,22H,3-4,8-17,19-20H2,1-2H3,(H,26,27);1H.
What are the key properties of N'-methyl-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
N'-methyl-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide has a molecular weight of 556.53 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111732796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).