3-[3-(3,5-dimethylphenoxy)propyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione

C21H30N2O3 — CID 46824048

IUPAC3-[3-(3,5-dimethylphenoxy)propyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
SMILESCc1cc(C)cc(OCCCN2C(=O)NC3(CCCCCCC3)C2=O)c1
InChIInChI=1S/C21H30N2O3/c1-16-13-17(2)15-18(14-16)26-12-8-11-23-19(24)21(22-20(23)25)9-6-4-3-5-7-10-21/h13-15H,3-12H2,1-2H3,(H,22,25)
InChIKeyNHELRQDHGZRYSJ-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.11
Rot. Bonds5

About 3-[3-(3,5-dimethylphenoxy)propyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione

3-[3-(3,5-dimethylphenoxy)propyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione (PubChem CID 46824048) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 3-[3-(3,5-dimethylphenoxy)propyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione.

Molecular Properties

Compound Name3-[3-(3,5-dimethylphenoxy)propyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
PubChem CID46824048
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name3-[3-(3,5-dimethylphenoxy)propyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
SMILESCc1cc(C)cc(OCCCN2C(=O)NC3(CCCCCCC3)C2=O)c1
InChIInChI=1S/C21H30N2O3/c1-16-13-17(2)15-18(14-16)26-12-8-11-23-19(24)21(22-20(23)25)9-6-4-3-5-7-10-21/h13-15H,3-12H2,1-2H3,(H,22,25)
InChIKeyNHELRQDHGZRYSJ-UHFFFAOYSA-N
XLogP4.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-aminophenoxy)propyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 94755473
3-[3-(3-methoxyphenoxy)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 100677822
3-[2-(4-propoxyphenoxy)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7610137
3-butyl-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 13436719
3-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 42988993
(5R)-3-[3-(3,5-dimethylphenoxy)propyl]-5-ethyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione
CID 97243668
3-(3-aminopropyl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 18071372
3-(3-hydroxypropyl)-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 43509729
3-[2-(4-bromophenoxy)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2622476
3-[2-(3-aminophenoxy)ethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 43365740
3-[2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 46580993
5-(4-chlorophenyl)-3-[3-(3,5-dimethylphenoxy)propyl]-5-ethylimidazolidine-2,4-dione
CID 18272138

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethylphenoxy)propyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione?
The IUPAC name of 3-[3-(3,5-dimethylphenoxy)propyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione (CID 46824048) is 3-[3-(3,5-dimethylphenoxy)propyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione.
What is the SMILES notation for 3-[3-(3,5-dimethylphenoxy)propyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione?
The canonical SMILES for 3-[3-(3,5-dimethylphenoxy)propyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione is Cc1cc(C)cc(OCCCN2C(=O)NC3(CCCCCCC3)C2=O)c1.
What is the InChIKey of 3-[3-(3,5-dimethylphenoxy)propyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione?
The InChIKey is NHELRQDHGZRYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-16-13-17(2)15-18(14-16)26-12-8-11-23-19(24)21(22-20(23)25)9-6-4-3-5-7-10-21/h13-15H,3-12H2,1-2H3,(H,22,25).
What are the key properties of 3-[3-(3,5-dimethylphenoxy)propyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione?
3-[3-(3,5-dimethylphenoxy)propyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione has a molecular weight of 358.48 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethylphenoxy)propyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione is sourced from PubChem (CID 46824048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).