N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide

C22H33FN4O — CID 111745062

IUPACN-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide
SMILESC/N=C(\NCc1ccc(N2CCOCC2)c(F)c1)N1CCC2(CCCCC2)C1
InChIInChI=1S/C22H33FN4O/c1-24-21(27-10-9-22(17-27)7-3-2-4-8-22)25-16-18-5-6-20(19(23)15-18)26-11-13-28-14-12-26/h5-6,15H,2-4,7-14,16-17H2,1H3,(H,24,25)
InChIKeySOFWCCDGSQWCHU-UHFFFAOYSA-N
MW388.53 g/mol
LogP3.39
Rot. Bonds3

About N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide

N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide (PubChem CID 111745062) has the molecular formula C22H33FN4O and a molecular weight of 388.53 g/mol. Its IUPAC name is N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide
PubChem CID111745062
Molecular FormulaC22H33FN4O
Molecular Weight388.53 g/mol
Exact Mass388.26
IUPAC NameN-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide
SMILESC/N=C(\NCc1ccc(N2CCOCC2)c(F)c1)N1CCC2(CCCCC2)C1
InChIInChI=1S/C22H33FN4O/c1-24-21(27-10-9-22(17-27)7-3-2-4-8-22)25-16-18-5-6-20(19(23)15-18)26-11-13-28-14-12-26/h5-6,15H,2-4,7-14,16-17H2,1H3,(H,24,25)
InChIKeySOFWCCDGSQWCHU-UHFFFAOYSA-N
XLogP3.39
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442496
methyl 1-[N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253707
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232301
N-benzyl-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111732747
N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733011
N',3,3-trimethyl-N-[(4-morpholin-4-ylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111739118
N-tert-butyl-2-[[N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111385428
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733218
N-[(3-methoxyphenyl)methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111732371
N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2-azaspiro[4.5]decane-2-carboximidamide
CID 111744424
4-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111744431
N-[[4-(2-methoxyethylamino)phenyl]methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide
CID 111745094

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide?
The IUPAC name of N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide (CID 111745062) is N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide.
What is the SMILES notation for N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide?
The canonical SMILES for N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide is C/N=C(\NCc1ccc(N2CCOCC2)c(F)c1)N1CCC2(CCCCC2)C1.
What is the InChIKey of N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide?
The InChIKey is SOFWCCDGSQWCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN4O/c1-24-21(27-10-9-22(17-27)7-3-2-4-8-22)25-16-18-5-6-20(19(23)15-18)26-11-13-28-14-12-26/h5-6,15H,2-4,7-14,16-17H2,1H3,(H,24,25).
What are the key properties of N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide?
N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide has a molecular weight of 388.53 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide is sourced from PubChem (CID 111745062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).