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

C21H30ClN3O3 — CID 122185393

IUPAC8-[(3-chloro-5-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(O)cc(Cl)c3)CC2)C1=O
InChIInChI=1S/C21H30ClN3O3/c1-4-24-19(27)21(25(20(24)28)8-5-15(2)3)6-9-23(10-7-21)14-16-11-17(22)13-18(26)12-16/h11-13,15,26H,4-10,14H2,1-3H3
InChIKeySVQVCPHXKYFPSG-UHFFFAOYSA-N
MW407.94 g/mol
LogP3.71
Rot. Bonds6

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

8-[(3-chloro-5-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 122185393) has the molecular formula C21H30ClN3O3 and a molecular weight of 407.94 g/mol. Its IUPAC name is 8-[(3-chloro-5-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[(3-chloro-5-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID122185393
Molecular FormulaC21H30ClN3O3
Molecular Weight407.94 g/mol
Exact Mass407.20
IUPAC Name8-[(3-chloro-5-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(O)cc(Cl)c3)CC2)C1=O
InChIInChI=1S/C21H30ClN3O3/c1-4-24-19(27)21(25(20(24)28)8-5-15(2)3)6-9-23(10-7-21)14-16-11-17(22)13-18(26)12-16/h11-13,15,26H,4-10,14H2,1-3H3
InChIKeySVQVCPHXKYFPSG-UHFFFAOYSA-N
XLogP3.71
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[(3-chloro-5-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[(3-chloro-5-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 122185393) is 8-[(3-chloro-5-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-chloro-5-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[(3-chloro-5-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(O)cc(Cl)c3)CC2)C1=O.
What is the InChIKey of 8-[(3-chloro-5-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is SVQVCPHXKYFPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O3/c1-4-24-19(27)21(25(20(24)28)8-5-15(2)3)6-9-23(10-7-21)14-16-11-17(22)13-18(26)12-16/h11-13,15,26H,4-10,14H2,1-3H3.
What are the key properties of 8-[(3-chloro-5-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[(3-chloro-5-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 407.94 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-chloro-5-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 122185393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).