butyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate

C24H27Cl2N3O4 — CID 54789910

IUPACbutyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C24H27Cl2N3O4/c1-2-3-13-33-22(31)15-20-24(32)27-11-12-29(20)21(30)14-16-7-4-5-10-19(16)28-23-17(25)8-6-9-18(23)26/h4-10,20,28H,2-3,11-15H2,1H3,(H,27,32)
InChIKeyQTHKTIZGNAMDTH-UHFFFAOYSA-N
MW492.40 g/mol
LogP4.34
Rot. Bonds9

About butyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate

butyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 54789910) has the molecular formula C24H27Cl2N3O4 and a molecular weight of 492.40 g/mol. Its IUPAC name is butyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID54789910
Molecular FormulaC24H27Cl2N3O4
Molecular Weight492.40 g/mol
Exact Mass491.14
IUPAC Namebutyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C24H27Cl2N3O4/c1-2-3-13-33-22(31)15-20-24(32)27-11-12-29(20)21(30)14-16-7-4-5-10-19(16)28-23-17(25)8-6-9-18(23)26/h4-10,20,28H,2-3,11-15H2,1H3,(H,27,32)
InChIKeyQTHKTIZGNAMDTH-UHFFFAOYSA-N
XLogP4.34
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methylbutyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54790008
decyl 2-[1-[3-(2-chlorophenyl)propanoyl]-3-oxopiperazin-2-yl]acetate
CID 17179058
decyl 2-[1-(2-naphthalen-1-ylacetyl)-3-oxopiperazin-2-yl]acetate
CID 17093892
pentyl 2-[1-[2-(2-methylphenyl)acetyl]-3-oxopiperazin-2-yl]acetate
CID 43877398
butyl 2-[1-[2-(naphthalen-1-ylamino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54809104
decyl 2-[1-[2-(2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093891
butyl 2-[1-[2-(2-butoxyanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54827843
butyl 2-[3-oxo-1-[2-(2-propan-2-yloxyanilino)acetyl]piperazin-2-yl]acetate
CID 54828740
butyl 2-[1-[2-(2,3-dimethylanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54815938
decyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094098
butyl 2-[1-[2-(benzylamino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54813759
butyl 2-[1-[2-(4-chloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54810422

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate (CID 54789910) is butyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate is CCCCOC(=O)CC1C(=O)NCCN1C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl.
What is the InChIKey of butyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is QTHKTIZGNAMDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O4/c1-2-3-13-33-22(31)15-20-24(32)27-11-12-29(20)21(30)14-16-7-4-5-10-19(16)28-23-17(25)8-6-9-18(23)26/h4-10,20,28H,2-3,11-15H2,1H3,(H,27,32).
What are the key properties of butyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate?
butyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 492.40 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54789910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).