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

C21H30ClN3O2 — CID 26224538

IUPAC8-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(CCC(C)C)C2(CCN(Cc3ccc(Cl)cc3)CC2)C1=O
InChIInChI=1S/C21H30ClN3O2/c1-4-24-19(26)21(25(20(24)27)12-9-16(2)3)10-13-23(14-11-21)15-17-5-7-18(22)8-6-17/h5-8,16H,4,9-15H2,1-3H3
InChIKeyCIEPVZSIDZXFII-UHFFFAOYSA-N
MW391.94 g/mol
LogP4.00
Rot. Bonds6

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

8-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26224538) has the molecular formula C21H30ClN3O2 and a molecular weight of 391.94 g/mol. Its IUPAC name is 8-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID26224538
Molecular FormulaC21H30ClN3O2
Molecular Weight391.94 g/mol
Exact Mass391.20
IUPAC Name8-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(CCC(C)C)C2(CCN(Cc3ccc(Cl)cc3)CC2)C1=O
InChIInChI=1S/C21H30ClN3O2/c1-4-24-19(26)21(25(20(24)27)12-9-16(2)3)10-13-23(14-11-21)15-17-5-7-18(22)8-6-17/h5-8,16H,4,9-15H2,1-3H3
InChIKeyCIEPVZSIDZXFII-UHFFFAOYSA-N
XLogP4.00
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-[(3-chlorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26225090
8-[(2,6-difluorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26229585
8-benzyl-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26140834
8-[(3-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26225968
8-[(4-fluoro-3-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26135470
8-[(2,3-difluorophenyl)methyl]-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26134386
8-(furan-3-ylmethyl)-1-(3-methylbutyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26135023
8-[(3-hydroxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26132897
3-[2-(dimethylamino)ethyl]-8-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26224173
8-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26134314
8-(3-methylbutyl)-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 23109321
8-[(4-ethylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26136405

Frequently Asked Questions

What is the IUPAC name of 8-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26224538) is 8-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[(4-chlorophenyl)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(Cc3ccc(Cl)cc3)CC2)C1=O.
What is the InChIKey of 8-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is CIEPVZSIDZXFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O2/c1-4-24-19(26)21(25(20(24)27)12-9-16(2)3)10-13-23(14-11-21)15-17-5-7-18(22)8-6-17/h5-8,16H,4,9-15H2,1-3H3.
What are the key properties of 8-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 391.94 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26224538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).