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

C25H29Cl2N3O4 — CID 54790008

IUPAC3-methylbutyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCC(C)CCOC(=O)CC1C(=O)NCCN1C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C25H29Cl2N3O4/c1-16(2)10-13-34-23(32)15-21-25(33)28-11-12-30(21)22(31)14-17-6-3-4-9-20(17)29-24-18(26)7-5-8-19(24)27/h3-9,16,21,29H,10-15H2,1-2H3,(H,28,33)
InChIKeyYHJRXKJTLIDFRM-UHFFFAOYSA-N
MW506.43 g/mol
LogP4.59
Rot. Bonds9

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

3-methylbutyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 54790008) has the molecular formula C25H29Cl2N3O4 and a molecular weight of 506.43 g/mol. Its IUPAC name is 3-methylbutyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name3-methylbutyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID54790008
Molecular FormulaC25H29Cl2N3O4
Molecular Weight506.43 g/mol
Exact Mass505.15
IUPAC Name3-methylbutyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCC(C)CCOC(=O)CC1C(=O)NCCN1C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C25H29Cl2N3O4/c1-16(2)10-13-34-23(32)15-21-25(33)28-11-12-30(21)22(31)14-17-6-3-4-9-20(17)29-24-18(26)7-5-8-19(24)27/h3-9,16,21,29H,10-15H2,1-2H3,(H,28,33)
InChIKeyYHJRXKJTLIDFRM-UHFFFAOYSA-N
XLogP4.59
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

butyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54789910
2-methylpropyl 2-[1-[2-(2-chloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54810298
2-methylpropyl 2-[1-[2-(3-chloro-2-methylanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54812937
decyl 2-[1-[3-(2-chlorophenyl)propanoyl]-3-oxopiperazin-2-yl]acetate
CID 17179058
3-methylbutyl 2-[1-(2-naphthalen-2-yloxyacetyl)-3-oxopiperazin-2-yl]acetate
CID 17079709
3-methylbutyl 2-[1-(2-cyclopentylacetyl)-3-oxopiperazin-2-yl]acetate
CID 54786079
3-methylbutyl 2-[1-[[2-(4-chlorophenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17080007
3-methylbutyl 2-[1-[2-(4-bromophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17079734
decyl 2-[1-(2-naphthalen-1-ylacetyl)-3-oxopiperazin-2-yl]acetate
CID 17093892
3-methylbutyl 2-[1-(2,2-dimethylpropanoyl)-3-oxopiperazin-2-yl]acetate
CID 17079755
pentyl 2-[1-[2-(2-methylphenyl)acetyl]-3-oxopiperazin-2-yl]acetate
CID 43877398
2-methylpropyl 2-[3-oxo-1-[2-(2-propan-2-ylanilino)acetyl]piperazin-2-yl]acetate
CID 54823589

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 3-methylbutyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate (CID 54790008) is 3-methylbutyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 3-methylbutyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 3-methylbutyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate is CC(C)CCOC(=O)CC1C(=O)NCCN1C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl.
What is the InChIKey of 3-methylbutyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is YHJRXKJTLIDFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N3O4/c1-16(2)10-13-34-23(32)15-21-25(33)28-11-12-30(21)22(31)14-17-6-3-4-9-20(17)29-24-18(26)7-5-8-19(24)27/h3-9,16,21,29H,10-15H2,1-2H3,(H,28,33).
What are the key properties of 3-methylbutyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate?
3-methylbutyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 506.43 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54790008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).