ethyl 3-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]anilino]-3-oxopropanoate

C22H24Cl2N4O4 — CID 58258592

IUPACethyl 3-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]anilino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1ccc(N2CCN(C(=O)Nc3c(Cl)cccc3Cl)CC2)cc1
InChIInChI=1S/C22H24Cl2N4O4/c1-2-32-20(30)14-19(29)25-15-6-8-16(9-7-15)27-10-12-28(13-11-27)22(31)26-21-17(23)4-3-5-18(21)24/h3-9H,2,10-14H2,1H3,(H,25,29)(H,26,31)
InChIKeyGPDGDYOCJGTIHL-UHFFFAOYSA-N
MW479.36 g/mol
LogP4.24
Rot. Bonds6

About ethyl 3-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]anilino]-3-oxopropanoate

ethyl 3-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]anilino]-3-oxopropanoate (PubChem CID 58258592) has the molecular formula C22H24Cl2N4O4 and a molecular weight of 479.36 g/mol. Its IUPAC name is ethyl 3-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]anilino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]anilino]-3-oxopropanoate
PubChem CID58258592
Molecular FormulaC22H24Cl2N4O4
Molecular Weight479.36 g/mol
Exact Mass478.12
IUPAC Nameethyl 3-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]anilino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1ccc(N2CCN(C(=O)Nc3c(Cl)cccc3Cl)CC2)cc1
InChIInChI=1S/C22H24Cl2N4O4/c1-2-32-20(30)14-19(29)25-15-6-8-16(9-7-15)27-10-12-28(13-11-27)22(31)26-21-17(23)4-3-5-18(21)24/h3-9H,2,10-14H2,1H3,(H,25,29)(H,26,31)
InChIKeyGPDGDYOCJGTIHL-UHFFFAOYSA-N
XLogP4.24
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 3-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]anilino]-3-oxopropanoate with MolForge

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

Launch Full Analysis

Related Compounds

4-[4-(3-aminobutanoylamino)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 70863115
N-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]-N',N'-dimethylbutanediamide
CID 58258395
ethyl 2-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]acetate
CID 3702390
N-(2,6-dichlorophenyl)-4-[4-(3-phenoxypropanoylamino)phenyl]piperazine-1-carboxamide
CID 58258409
4-[4-[[2-(cyclohexylamino)acetyl]amino]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 58258690
N-(2,6-dichlorophenyl)-4-[4-[3-(2,4-dimethylanilino)propanoylamino]phenyl]piperazine-1-carboxamide
CID 58258613
4-(4-aminophenyl)-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 59419439
N-(2,6-dichlorophenyl)-4-[4-(4-pyridin-4-ylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258533
N-(2,6-dichlorophenyl)-4-[4-(3-pyridin-3-ylpropanoylamino)phenyl]piperazine-1-carboxamide
CID 58258332
4-(3-chloro-4-methylphenyl)-N-(2,6-dimethylphenyl)piperazine-1-carboxamide
CID 113111875
(4-methylphenyl)methyl 5-[4-[4-[[2,6-dichloro-4-(piperidin-1-ylmethyl)phenyl]carbamoyl]piperazin-1-yl]anilino]-5-oxopentanoate
CID 58258349
ethyl 4-[[3-oxo-3-(4-phenylpiperazin-1-yl)propanoyl]amino]benzoate
CID 108949464

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]anilino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]anilino]-3-oxopropanoate (CID 58258592) is ethyl 3-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]anilino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]anilino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]anilino]-3-oxopropanoate is CCOC(=O)CC(=O)Nc1ccc(N2CCN(C(=O)Nc3c(Cl)cccc3Cl)CC2)cc1.
What is the InChIKey of ethyl 3-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]anilino]-3-oxopropanoate?
The InChIKey is GPDGDYOCJGTIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O4/c1-2-32-20(30)14-19(29)25-15-6-8-16(9-7-15)27-10-12-28(13-11-27)22(31)26-21-17(23)4-3-5-18(21)24/h3-9H,2,10-14H2,1H3,(H,25,29)(H,26,31).
What are the key properties of ethyl 3-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]anilino]-3-oxopropanoate?
ethyl 3-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]anilino]-3-oxopropanoate has a molecular weight of 479.36 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]anilino]-3-oxopropanoate is sourced from PubChem (CID 58258592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).