8-[(2,3-dichloro-6-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C21H29Cl2N3O3 — CID 122185504

IUPAC8-[(2,3-dichloro-6-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(Cc3c(O)ccc(Cl)c3Cl)CC2)C1=O
InChIInChI=1S/C21H29Cl2N3O3/c1-4-25-19(28)21(26(20(25)29)10-7-14(2)3)8-11-24(12-9-21)13-15-17(27)6-5-16(22)18(15)23/h5-6,14,27H,4,7-13H2,1-3H3
InChIKeyOWNPJQDVQQTFHK-UHFFFAOYSA-N
MW442.39 g/mol
LogP4.36
Rot. Bonds6

About 8-[(2,3-dichloro-6-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[(2,3-dichloro-6-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 122185504) has the molecular formula C21H29Cl2N3O3 and a molecular weight of 442.39 g/mol. Its IUPAC name is 8-[(2,3-dichloro-6-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[(2,3-dichloro-6-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID122185504
Molecular FormulaC21H29Cl2N3O3
Molecular Weight442.39 g/mol
Exact Mass441.16
IUPAC Name8-[(2,3-dichloro-6-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(Cc3c(O)ccc(Cl)c3Cl)CC2)C1=O
InChIInChI=1S/C21H29Cl2N3O3/c1-4-25-19(28)21(26(20(25)29)10-7-14(2)3)8-11-24(12-9-21)13-15-17(27)6-5-16(22)18(15)23/h5-6,14,27H,4,7-13H2,1-3H3
InChIKeyOWNPJQDVQQTFHK-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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Related Compounds

8-[(5-Chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 44171235
8-[(5-Chloro-2-hydroxyphenyl)methyl]-1-cyclopentyl-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 122185384
1-Benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 122185386
8-[(5-Chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 122185387
8-[(5-Chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 122185390
8-[(5-Chloro-2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 122185392
8-[(3-Chloro-5-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 122185393
8-[(2-Chloro-6-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 122185499
8-[(3,5-Dichloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 122185502
8-(4,5-Dichloro-2-hydroxy-benzyl)-3-ethyl-1-(3-methyl-butyl)-1,3,8-triaza-spiro[4.5]decane-2,4-dione
CID 122185503
3-Ethyl-8-[(2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26140785
8-[(5-Chloro-2-hydroxyphenyl)methyl]-1,3-diethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 122185383

Frequently Asked Questions

What is the IUPAC name of 8-[(2,3-dichloro-6-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[(2,3-dichloro-6-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 122185504) is 8-[(2,3-dichloro-6-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[(2,3-dichloro-6-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[(2,3-dichloro-6-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(Cc3c(O)ccc(Cl)c3Cl)CC2)C1=O.
What is the InChIKey of 8-[(2,3-dichloro-6-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is OWNPJQDVQQTFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl2N3O3/c1-4-25-19(28)21(26(20(25)29)10-7-14(2)3)8-11-24(12-9-21)13-15-17(27)6-5-16(22)18(15)23/h5-6,14,27H,4,7-13H2,1-3H3.
What are the key properties of 8-[(2,3-dichloro-6-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[(2,3-dichloro-6-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-[(2,3-dichloro-6-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 122185504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).