8-[2-(2,4-dichlorophenoxy)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C19H23Cl2N3O4 — CID 110494011

IUPAC8-[2-(2,4-dichlorophenoxy)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)N1CCC2(CC1)NC(=O)N(C(C)C)C2=O
InChIInChI=1S/C19H23Cl2N3O4/c1-11(2)24-17(26)19(22-18(24)27)6-8-23(9-7-19)16(25)12(3)28-15-5-4-13(20)10-14(15)21/h4-5,10-12H,6-9H2,1-3H3,(H,22,27)
InChIKeyWWNLNVPACFJOBQ-UHFFFAOYSA-N
MW428.32 g/mol
LogP3.08
Rot. Bonds4

About 8-[2-(2,4-dichlorophenoxy)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[2-(2,4-dichlorophenoxy)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 110494011) has the molecular formula C19H23Cl2N3O4 and a molecular weight of 428.32 g/mol. Its IUPAC name is 8-[2-(2,4-dichlorophenoxy)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[2-(2,4-dichlorophenoxy)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID110494011
Molecular FormulaC19H23Cl2N3O4
Molecular Weight428.32 g/mol
Exact Mass427.11
IUPAC Name8-[2-(2,4-dichlorophenoxy)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)N1CCC2(CC1)NC(=O)N(C(C)C)C2=O
InChIInChI=1S/C19H23Cl2N3O4/c1-11(2)24-17(26)19(22-18(24)27)6-8-23(9-7-19)16(25)12(3)28-15-5-4-13(20)10-14(15)21/h4-5,10-12H,6-9H2,1-3H3,(H,22,27)
InChIKeyWWNLNVPACFJOBQ-UHFFFAOYSA-N
XLogP3.08
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103727134
1-(1,4-diazepan-1-yl)-2-(2,4-dichlorophenoxy)propan-1-one;hydrochloride
CID 119414831
1-[2-(2,4-dichlorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258259
1-(2,7-diazaspiro[4.4]nonan-2-yl)-2-(2,4-dichlorophenoxy)propan-1-one
CID 82038014
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 119517369
2-(2,4-dichlorophenoxy)-1-[4-(4-hydroxyphenyl)piperidin-1-yl]propan-1-one
CID 47018486
2-(2,4-dichlorophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 66262423
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 120659100
(2S)-2-(2,4-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 40599258
1-(2,8-diazaspiro[5.5]undecan-2-yl)-2-(2,4-dichlorophenoxy)propan-1-one
CID 82037973
2-(2,4-dichlorophenoxy)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 4252748
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 26201301

Frequently Asked Questions

What is the IUPAC name of 8-[2-(2,4-dichlorophenoxy)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[2-(2,4-dichlorophenoxy)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 110494011) is 8-[2-(2,4-dichlorophenoxy)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[2-(2,4-dichlorophenoxy)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[2-(2,4-dichlorophenoxy)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CC(Oc1ccc(Cl)cc1Cl)C(=O)N1CCC2(CC1)NC(=O)N(C(C)C)C2=O.
What is the InChIKey of 8-[2-(2,4-dichlorophenoxy)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is WWNLNVPACFJOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N3O4/c1-11(2)24-17(26)19(22-18(24)27)6-8-23(9-7-19)16(25)12(3)28-15-5-4-13(20)10-14(15)21/h4-5,10-12H,6-9H2,1-3H3,(H,22,27).
What are the key properties of 8-[2-(2,4-dichlorophenoxy)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[2-(2,4-dichlorophenoxy)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 428.32 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2,4-dichlorophenoxy)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 110494011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).