4-butyl-1,2-dimethylpyrazolidine-3,5-dione;2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide

C23H37ClN4O4 — CID 28552

IUPAC4-butyl-1,2-dimethylpyrazolidine-3,5-dione;2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide
SMILESCCCCC1C(=O)N(C)N(C)C1=O.CCN(CC)CCNC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C14H21ClN2O2.C9H16N2O2/c1-3-17(4-2)10-9-16-14(18)11-19-13-7-5-12(15)6-8-13;1-4-5-6-7-8(12)10(2)11(3)9(7)13/h5-8H,3-4,9-11H2,1-2H3,(H,16,18);7H,4-6H2,1-3H3
InChIKeyZMNFDNGOKBWIAO-UHFFFAOYSA-N
MW469.03 g/mol
LogP2.82
Rot. Bonds11

About 4-butyl-1,2-dimethylpyrazolidine-3,5-dione;2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide

4-butyl-1,2-dimethylpyrazolidine-3,5-dione;2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide (PubChem CID 28552) has the molecular formula C23H37ClN4O4 and a molecular weight of 469.03 g/mol. Its IUPAC name is 4-butyl-1,2-dimethylpyrazolidine-3,5-dione;2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide.

Molecular Properties

Compound Name4-butyl-1,2-dimethylpyrazolidine-3,5-dione;2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide
PubChem CID28552
Molecular FormulaC23H37ClN4O4
Molecular Weight469.03 g/mol
Exact Mass468.25
IUPAC Name4-butyl-1,2-dimethylpyrazolidine-3,5-dione;2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide
SMILESCCCCC1C(=O)N(C)N(C)C1=O.CCN(CC)CCNC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C14H21ClN2O2.C9H16N2O2/c1-3-17(4-2)10-9-16-14(18)11-19-13-7-5-12(15)6-8-13;1-4-5-6-7-8(12)10(2)11(3)9(7)13/h5-8H,3-4,9-11H2,1-2H3,(H,16,18);7H,4-6H2,1-3H3
InChIKeyZMNFDNGOKBWIAO-UHFFFAOYSA-N
XLogP2.82
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.03
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(4-chlorophenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]benzamide
CID 13140655
2-(4-chlorophenoxy)-N-[2-(diethylcarbamoylamino)ethyl]acetamide
CID 108573295
2-(4-chlorophenoxy)-N-[2-(propylamino)ethyl]acetamide
CID 62658790
2-(4-chlorophenoxy)-N-[2-(4-chloropyrazol-1-yl)ethyl]acetamide
CID 19283314
N-[2-(N-acetyl-4-chloroanilino)ethyl]-2-(4-chlorophenoxy)acetamide
CID 113059644
N-(4-chlorobutyl)-2-(4-chlorophenoxy)acetamide
CID 106845414
N-[4-(diethylamino)butyl]-2-phenoxyacetamide
CID 110442217
N-(2-aminoethyl)-2-(4-pentoxyphenoxy)acetamide
CID 102457395
N-[2-[acetyl-[3-(dimethylamino)propyl]amino]ethyl]-2-(4-chlorophenoxy)acetamide
CID 113053780
N-[2-(4-chlorophenyl)ethyl]-N'-[2-(diethylamino)ethyl]pentanediamide
CID 3939091
methyl N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]carbamate
CID 108573294
2-(4-chlorophenoxy)-N-[(dimethylamino)methyl]acetamide
CID 15013175

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1,2-dimethylpyrazolidine-3,5-dione;2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide?
The IUPAC name of 4-butyl-1,2-dimethylpyrazolidine-3,5-dione;2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide (CID 28552) is 4-butyl-1,2-dimethylpyrazolidine-3,5-dione;2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide.
What is the SMILES notation for 4-butyl-1,2-dimethylpyrazolidine-3,5-dione;2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide?
The canonical SMILES for 4-butyl-1,2-dimethylpyrazolidine-3,5-dione;2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide is CCCCC1C(=O)N(C)N(C)C1=O.CCN(CC)CCNC(=O)COc1ccc(Cl)cc1.
What is the InChIKey of 4-butyl-1,2-dimethylpyrazolidine-3,5-dione;2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide?
The InChIKey is ZMNFDNGOKBWIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2.C9H16N2O2/c1-3-17(4-2)10-9-16-14(18)11-19-13-7-5-12(15)6-8-13;1-4-5-6-7-8(12)10(2)11(3)9(7)13/h5-8H,3-4,9-11H2,1-2H3,(H,16,18);7H,4-6H2,1-3H3.
What are the key properties of 4-butyl-1,2-dimethylpyrazolidine-3,5-dione;2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide?
4-butyl-1,2-dimethylpyrazolidine-3,5-dione;2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide has a molecular weight of 469.03 g/mol, XLogP of 2.82, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1,2-dimethylpyrazolidine-3,5-dione;2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide is sourced from PubChem (CID 28552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).