4-(4-chloro-2-iodophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane

C16H22ClIN2 — CID 107640021

IUPAC4-(4-chloro-2-iodophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane
SMILESCC1CNC2(CCCCC2)CN1c1ccc(Cl)cc1I
InChIInChI=1S/C16H22ClIN2/c1-12-10-19-16(7-3-2-4-8-16)11-20(12)15-6-5-13(17)9-14(15)18/h5-6,9,12,19H,2-4,7-8,10-11H2,1H3
InChIKeyGDHJUNPEEUHGSW-UHFFFAOYSA-N
MW404.72 g/mol
LogP4.45
Rot. Bonds1

About 4-(4-chloro-2-iodophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane

4-(4-chloro-2-iodophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane (PubChem CID 107640021) has the molecular formula C16H22ClIN2 and a molecular weight of 404.72 g/mol. Its IUPAC name is 4-(4-chloro-2-iodophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name4-(4-chloro-2-iodophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane
PubChem CID107640021
Molecular FormulaC16H22ClIN2
Molecular Weight404.72 g/mol
Exact Mass404.05
IUPAC Name4-(4-chloro-2-iodophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane
SMILESCC1CNC2(CCCCC2)CN1c1ccc(Cl)cc1I
InChIInChI=1S/C16H22ClIN2/c1-12-10-19-16(7-3-2-4-8-16)11-20(12)15-6-5-13(17)9-14(15)18/h5-6,9,12,19H,2-4,7-8,10-11H2,1H3
InChIKeyGDHJUNPEEUHGSW-UHFFFAOYSA-N
XLogP4.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.72
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluoro-2-iodophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane
CID 79772370
9-(4-chloro-2-fluorophenyl)-8-methyl-6,9-diazaspiro[4.5]decane
CID 64947975
9-(4-bromo-2-chlorophenyl)-8-methyl-6,9-diazaspiro[4.5]decane
CID 64935889
9-(4-chlorophenyl)-8-methyl-6,9-diazaspiro[4.5]decane
CID 64933705
4-(2,5-dichloro-4-methylphenyl)-3-methyl-1,4-diazaspiro[5.5]undecane
CID 104728489
4-(2,4-dibromophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane
CID 64946246
4-(2-bromo-3-chlorophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane
CID 103481704
1-(2,4-dichlorophenyl)-2,5,5-trimethylpiperazine
CID 64935835
4-(4-bromo-3-chlorophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane
CID 107617374
3-ethyl-4-(4-fluoro-2-iodophenyl)-1,4-diazaspiro[5.5]undecane
CID 79762113
9-(4-chloro-2-fluorophenyl)-8-ethyl-6,9-diazaspiro[4.5]decane
CID 64947782
9-(4-chloro-2-fluorophenyl)-8-propan-2-yl-6,9-diazaspiro[4.5]decane
CID 64948555

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-iodophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane?
The IUPAC name of 4-(4-chloro-2-iodophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane (CID 107640021) is 4-(4-chloro-2-iodophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane.
What is the SMILES notation for 4-(4-chloro-2-iodophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane?
The canonical SMILES for 4-(4-chloro-2-iodophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane is CC1CNC2(CCCCC2)CN1c1ccc(Cl)cc1I.
What is the InChIKey of 4-(4-chloro-2-iodophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane?
The InChIKey is GDHJUNPEEUHGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClIN2/c1-12-10-19-16(7-3-2-4-8-16)11-20(12)15-6-5-13(17)9-14(15)18/h5-6,9,12,19H,2-4,7-8,10-11H2,1H3.
What are the key properties of 4-(4-chloro-2-iodophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane?
4-(4-chloro-2-iodophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane has a molecular weight of 404.72 g/mol, XLogP of 4.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-iodophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane is sourced from PubChem (CID 107640021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).