(2-bromo-4-methylphenyl)-(2,8-diazaspiro[5.5]undecan-2-yl)methanone

C17H23BrN2O — CID 102849898

IUPAC(2-bromo-4-methylphenyl)-(2,8-diazaspiro[5.5]undecan-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCCC3(CCCNC3)C2)c(Br)c1
InChIInChI=1S/C17H23BrN2O/c1-13-4-5-14(15(18)10-13)16(21)20-9-3-7-17(12-20)6-2-8-19-11-17/h4-5,10,19H,2-3,6-9,11-12H2,1H3
InChIKeyYBUANRIAHSRHBI-UHFFFAOYSA-N
MW351.29 g/mol
LogP3.36
Rot. Bonds1

About (2-bromo-4-methylphenyl)-(2,8-diazaspiro[5.5]undecan-2-yl)methanone

(2-bromo-4-methylphenyl)-(2,8-diazaspiro[5.5]undecan-2-yl)methanone (PubChem CID 102849898) has the molecular formula C17H23BrN2O and a molecular weight of 351.29 g/mol. Its IUPAC name is (2-bromo-4-methylphenyl)-(2,8-diazaspiro[5.5]undecan-2-yl)methanone.

Molecular Properties

Compound Name(2-bromo-4-methylphenyl)-(2,8-diazaspiro[5.5]undecan-2-yl)methanone
PubChem CID102849898
Molecular FormulaC17H23BrN2O
Molecular Weight351.29 g/mol
Exact Mass350.10
IUPAC Name(2-bromo-4-methylphenyl)-(2,8-diazaspiro[5.5]undecan-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCCC3(CCCNC3)C2)c(Br)c1
InChIInChI=1S/C17H23BrN2O/c1-13-4-5-14(15(18)10-13)16(21)20-9-3-7-17(12-20)6-2-8-19-11-17/h4-5,10,19H,2-3,6-9,11-12H2,1H3
InChIKeyYBUANRIAHSRHBI-UHFFFAOYSA-N
XLogP3.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,8-diazaspiro[5.5]undecan-2-yl-(2-hydroxy-4-methylphenyl)methanone
CID 102849920
2,8-diazaspiro[5.5]undecan-2-yl-(3,5-dimethylphenyl)methanone
CID 102849786
2,8-diazaspiro[5.5]undecan-2-yl-(3,6-dimethylpyridazin-4-yl)methanone
CID 102849821
(3S)-1-(2-bromo-4-methylbenzoyl)-3-hydroxypiperidine-3-carboxamide
CID 129353762
(4-bromo-3-fluorophenyl)-(2,8-diazaspiro[5.5]undecan-2-yl)methanone
CID 102849604
[(5S)-2,9-diazaspiro[4.5]decan-2-yl]-(2,4,5-trimethylphenyl)methanone
CID 95217985
2,9-diazaspiro[4.5]decan-2-yl-(2,4,5-trimethylphenyl)methanone
CID 56754594
(3-bromophenyl)-(2,8-diazaspiro[5.5]undecan-2-yl)methanone
CID 102849851
2,8-diazaspiro[5.5]undecan-2-yl-(5-methyl-1,2-oxazol-4-yl)methanone
CID 102849787
(5-chloro-2-fluorophenyl)-(2,8-diazaspiro[5.5]undecan-2-yl)methanone
CID 102849841
3-(2,9-diazaspiro[4.5]decane-2-carbonyl)-1,6-dimethylquinolin-4-one;hydrochloride
CID 154885407
2-(2,8-diazaspiro[5.5]undecan-2-yl)-4-methylbenzamide
CID 102850523

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methylphenyl)-(2,8-diazaspiro[5.5]undecan-2-yl)methanone?
The IUPAC name of (2-bromo-4-methylphenyl)-(2,8-diazaspiro[5.5]undecan-2-yl)methanone (CID 102849898) is (2-bromo-4-methylphenyl)-(2,8-diazaspiro[5.5]undecan-2-yl)methanone.
What is the SMILES notation for (2-bromo-4-methylphenyl)-(2,8-diazaspiro[5.5]undecan-2-yl)methanone?
The canonical SMILES for (2-bromo-4-methylphenyl)-(2,8-diazaspiro[5.5]undecan-2-yl)methanone is Cc1ccc(C(=O)N2CCCC3(CCCNC3)C2)c(Br)c1.
What is the InChIKey of (2-bromo-4-methylphenyl)-(2,8-diazaspiro[5.5]undecan-2-yl)methanone?
The InChIKey is YBUANRIAHSRHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O/c1-13-4-5-14(15(18)10-13)16(21)20-9-3-7-17(12-20)6-2-8-19-11-17/h4-5,10,19H,2-3,6-9,11-12H2,1H3.
What are the key properties of (2-bromo-4-methylphenyl)-(2,8-diazaspiro[5.5]undecan-2-yl)methanone?
(2-bromo-4-methylphenyl)-(2,8-diazaspiro[5.5]undecan-2-yl)methanone has a molecular weight of 351.29 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methylphenyl)-(2,8-diazaspiro[5.5]undecan-2-yl)methanone is sourced from PubChem (CID 102849898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).