butyl 2-[1-[2-(2,3-dimethylanilino)acetyl]-3-oxopiperazin-2-yl]acetate

C20H29N3O4 — CID 54815938

IUPACbutyl 2-[1-[2-(2,3-dimethylanilino)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=O)CNc1cccc(C)c1C
InChIInChI=1S/C20H29N3O4/c1-4-5-11-27-19(25)12-17-20(26)21-9-10-23(17)18(24)13-22-16-8-6-7-14(2)15(16)3/h6-8,17,22H,4-5,9-13H2,1-3H3,(H,21,26)
InChIKeyQHYWNBJZVZDVAN-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.78
Rot. Bonds8

About butyl 2-[1-[2-(2,3-dimethylanilino)acetyl]-3-oxopiperazin-2-yl]acetate

butyl 2-[1-[2-(2,3-dimethylanilino)acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 54815938) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is butyl 2-[1-[2-(2,3-dimethylanilino)acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[1-[2-(2,3-dimethylanilino)acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID54815938
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Namebutyl 2-[1-[2-(2,3-dimethylanilino)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=O)CNc1cccc(C)c1C
InChIInChI=1S/C20H29N3O4/c1-4-5-11-27-19(25)12-17-20(26)21-9-10-23(17)18(24)13-22-16-8-6-7-14(2)15(16)3/h6-8,17,22H,4-5,9-13H2,1-3H3,(H,21,26)
InChIKeyQHYWNBJZVZDVAN-UHFFFAOYSA-N
XLogP1.78
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.78
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

butyl 2-[1-[2-(naphthalen-1-ylamino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54809104
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-[3-oxo-1-[2-[2-(2-phenoxyethoxy)anilino]acetyl]piperazin-2-yl]acetate
CID 54827027
propyl 2-[1-[2-(naphthalen-1-ylamino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54809310
butyl 2-[1-[2-(4-chloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54810422
butyl 2-[1-[2-(benzylamino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54813759
decyl 2-[1-[2-(2,3-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17097880
2-methylpropyl 2-[1-[2-(3-chloro-2-methylanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54812937
butyl 2-[1-[2-(3,5-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54813251
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

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-[2-(2,3-dimethylanilino)acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butyl 2-[1-[2-(2,3-dimethylanilino)acetyl]-3-oxopiperazin-2-yl]acetate (CID 54815938) is butyl 2-[1-[2-(2,3-dimethylanilino)acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[1-[2-(2,3-dimethylanilino)acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[1-[2-(2,3-dimethylanilino)acetyl]-3-oxopiperazin-2-yl]acetate is CCCCOC(=O)CC1C(=O)NCCN1C(=O)CNc1cccc(C)c1C.
What is the InChIKey of butyl 2-[1-[2-(2,3-dimethylanilino)acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is QHYWNBJZVZDVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-4-5-11-27-19(25)12-17-20(26)21-9-10-23(17)18(24)13-22-16-8-6-7-14(2)15(16)3/h6-8,17,22H,4-5,9-13H2,1-3H3,(H,21,26).
What are the key properties of butyl 2-[1-[2-(2,3-dimethylanilino)acetyl]-3-oxopiperazin-2-yl]acetate?
butyl 2-[1-[2-(2,3-dimethylanilino)acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 375.47 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-[2-(2,3-dimethylanilino)acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54815938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).