propyl 2-[1-[2-(3,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate

C17H21Cl2N3O4 — CID 54811873

IUPACpropyl 2-[1-[2-(3,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCOC(=O)CC1C(=O)NCCN1C(=O)CNc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H21Cl2N3O4/c1-2-7-26-16(24)9-14-17(25)20-5-6-22(14)15(23)10-21-11-3-4-12(18)13(19)8-11/h3-4,8,14,21H,2,5-7,9-10H2,1H3,(H,20,25)
InChIKeyYHWBDYYGAYVBDG-UHFFFAOYSA-N
MW402.28 g/mol
LogP2.08
Rot. Bonds7

About propyl 2-[1-[2-(3,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate

propyl 2-[1-[2-(3,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 54811873) has the molecular formula C17H21Cl2N3O4 and a molecular weight of 402.28 g/mol. Its IUPAC name is propyl 2-[1-[2-(3,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[1-[2-(3,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID54811873
Molecular FormulaC17H21Cl2N3O4
Molecular Weight402.28 g/mol
Exact Mass401.09
IUPAC Namepropyl 2-[1-[2-(3,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCOC(=O)CC1C(=O)NCCN1C(=O)CNc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H21Cl2N3O4/c1-2-7-26-16(24)9-14-17(25)20-5-6-22(14)15(23)10-21-11-3-4-12(18)13(19)8-11/h3-4,8,14,21H,2,5-7,9-10H2,1H3,(H,20,25)
InChIKeyYHWBDYYGAYVBDG-UHFFFAOYSA-N
XLogP2.08
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

propyl 2-[1-[2-(3-chloro-4-fluoroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54818689
butyl 2-[1-[2-(3-chloro-4-fluoroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54818932
butyl 2-[1-[2-(4-chloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54810422
butyl 2-[1-[2-(3,5-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54813251
propyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54836037
propyl 2-[1-[2-[3-(furan-2-carbonylamino)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54843567
propyl 2-[1-[2-(naphthalen-1-ylamino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54809310
butyl 2-[1-[2-[4-(3-methylbutoxy)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54822008
butyl 2-[1-[2-[3-(hexanoylamino)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54840999
butyl 2-[1-[2-[3-(ethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54837924
butyl 2-[3-oxo-1-[2-(3-prop-2-enoxyanilino)acetyl]piperazin-2-yl]acetate
CID 54826407
butyl 2-[1-[2-(2-butoxyanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54827843

Frequently Asked Questions

What is the IUPAC name of propyl 2-[1-[2-(3,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of propyl 2-[1-[2-(3,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate (CID 54811873) is propyl 2-[1-[2-(3,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for propyl 2-[1-[2-(3,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for propyl 2-[1-[2-(3,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate is CCCOC(=O)CC1C(=O)NCCN1C(=O)CNc1ccc(Cl)c(Cl)c1.
What is the InChIKey of propyl 2-[1-[2-(3,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is YHWBDYYGAYVBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N3O4/c1-2-7-26-16(24)9-14-17(25)20-5-6-22(14)15(23)10-21-11-3-4-12(18)13(19)8-11/h3-4,8,14,21H,2,5-7,9-10H2,1H3,(H,20,25).
What are the key properties of propyl 2-[1-[2-(3,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate?
propyl 2-[1-[2-(3,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 402.28 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[1-[2-(3,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54811873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).