8-[(3,5-dichloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C21H29Cl2N3O3 — CID 122185502

IUPAC8-[(3,5-dichloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(CCC(C)C)C2(CCN(Cc3cc(Cl)cc(Cl)c3O)CC2)C1=O
InChIInChI=1S/C21H29Cl2N3O3/c1-4-25-19(28)21(26(20(25)29)8-5-14(2)3)6-9-24(10-7-21)13-15-11-16(22)12-17(23)18(15)27/h11-12,14,27H,4-10,13H2,1-3H3
InChIKeyFJINHITZXKGZBY-UHFFFAOYSA-N
MW442.39 g/mol
LogP4.36
Rot. Bonds6

About 8-[(3,5-dichloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[(3,5-dichloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 122185502) has the molecular formula C21H29Cl2N3O3 and a molecular weight of 442.39 g/mol. Its IUPAC name is 8-[(3,5-dichloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[(3,5-dichloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID122185502
Molecular FormulaC21H29Cl2N3O3
Molecular Weight442.39 g/mol
Exact Mass441.16
IUPAC Name8-[(3,5-dichloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(CCC(C)C)C2(CCN(Cc3cc(Cl)cc(Cl)c3O)CC2)C1=O
InChIInChI=1S/C21H29Cl2N3O3/c1-4-25-19(28)21(26(20(25)29)8-5-14(2)3)6-9-24(10-7-21)13-15-11-16(22)12-17(23)18(15)27/h11-12,14,27H,4-10,13H2,1-3H3
InChIKeyFJINHITZXKGZBY-UHFFFAOYSA-N
XLogP4.36
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 54.36
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 8-[(3,5-dichloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[(3,5-dichloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 122185502) is 8-[(3,5-dichloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[(3,5-dichloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[(3,5-dichloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCN1C(=O)N(CCC(C)C)C2(CCN(Cc3cc(Cl)cc(Cl)c3O)CC2)C1=O.
What is the InChIKey of 8-[(3,5-dichloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is FJINHITZXKGZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl2N3O3/c1-4-25-19(28)21(26(20(25)29)8-5-14(2)3)6-9-24(10-7-21)13-15-11-16(22)12-17(23)18(15)27/h11-12,14,27H,4-10,13H2,1-3H3.
What are the key properties of 8-[(3,5-dichloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[(3,5-dichloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 442.39 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,5-dichloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 122185502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).