3-[2-(dimethylamino)ethyl]-8-[(4-hydroxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C23H36N4O3 — CID 45164353

IUPAC3-[2-(dimethylamino)ethyl]-8-[(4-hydroxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)CCN1C(=O)N(CCN(C)C)C(=O)C12CCN(Cc1ccc(O)cc1)CC2
InChIInChI=1S/C23H36N4O3/c1-18(2)9-12-27-22(30)26(16-15-24(3)4)21(29)23(27)10-13-25(14-11-23)17-19-5-7-20(28)8-6-19/h5-8,18,28H,9-17H2,1-4H3
InChIKeyFELVPCPNCFYGEI-UHFFFAOYSA-N
MW416.57 g/mol
LogP2.60
Rot. Bonds8

About 3-[2-(dimethylamino)ethyl]-8-[(4-hydroxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-[2-(dimethylamino)ethyl]-8-[(4-hydroxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 45164353) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-8-[(4-hydroxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-8-[(4-hydroxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID45164353
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Name3-[2-(dimethylamino)ethyl]-8-[(4-hydroxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)CCN1C(=O)N(CCN(C)C)C(=O)C12CCN(Cc1ccc(O)cc1)CC2
InChIInChI=1S/C23H36N4O3/c1-18(2)9-12-27-22(30)26(16-15-24(3)4)21(29)23(27)10-13-25(14-11-23)17-19-5-7-20(28)8-6-19/h5-8,18,28H,9-17H2,1-4H3
InChIKeyFELVPCPNCFYGEI-UHFFFAOYSA-N
XLogP2.60
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl]-8-[(4-hydroxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-8-[(4-hydroxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 45164353) is 3-[2-(dimethylamino)ethyl]-8-[(4-hydroxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-8-[(4-hydroxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-8-[(4-hydroxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CC(C)CCN1C(=O)N(CCN(C)C)C(=O)C12CCN(Cc1ccc(O)cc1)CC2.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-8-[(4-hydroxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is FELVPCPNCFYGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-18(2)9-12-27-22(30)26(16-15-24(3)4)21(29)23(27)10-13-25(14-11-23)17-19-5-7-20(28)8-6-19/h5-8,18,28H,9-17H2,1-4H3.
What are the key properties of 3-[2-(dimethylamino)ethyl]-8-[(4-hydroxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-[2-(dimethylamino)ethyl]-8-[(4-hydroxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 416.57 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-8-[(4-hydroxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 45164353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).