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

C21H31N3O3 — CID 26140785

IUPAC3-ethyl-8-[(2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(CCC(C)C)C2(CCN(Cc3ccccc3O)CC2)C1=O
InChIInChI=1S/C21H31N3O3/c1-4-23-19(26)21(24(20(23)27)12-9-16(2)3)10-13-22(14-11-21)15-17-7-5-6-8-18(17)25/h5-8,16,25H,4,9-15H2,1-3H3
InChIKeyNLTVUIURWLPLCN-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.06
Rot. Bonds6

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

3-ethyl-8-[(2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26140785) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 3-ethyl-8-[(2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-ethyl-8-[(2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID26140785
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name3-ethyl-8-[(2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(CCC(C)C)C2(CCN(Cc3ccccc3O)CC2)C1=O
InChIInChI=1S/C21H31N3O3/c1-4-23-19(26)21(24(20(23)27)12-9-16(2)3)10-13-22(14-11-21)15-17-7-5-6-8-18(17)25/h5-8,16,25H,4,9-15H2,1-3H3
InChIKeyNLTVUIURWLPLCN-UHFFFAOYSA-N
XLogP3.06
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-[(2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-ethyl-8-[(2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26140785) is 3-ethyl-8-[(2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-ethyl-8-[(2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-ethyl-8-[(2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCN1C(=O)N(CCC(C)C)C2(CCN(Cc3ccccc3O)CC2)C1=O.
What is the InChIKey of 3-ethyl-8-[(2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is NLTVUIURWLPLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-4-23-19(26)21(24(20(23)27)12-9-16(2)3)10-13-22(14-11-21)15-17-7-5-6-8-18(17)25/h5-8,16,25H,4,9-15H2,1-3H3.
What are the key properties of 3-ethyl-8-[(2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-ethyl-8-[(2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 373.50 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-[(2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26140785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).