butyl 2-[1-[2-[3-(benzylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate

C26H32N4O5 — CID 54842995

IUPACbutyl 2-[1-[2-[3-(benzylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=O)CNc1cccc(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C26H32N4O5/c1-2-3-14-35-24(32)16-22-26(34)27-12-13-30(22)23(31)18-28-21-11-7-10-20(15-21)25(33)29-17-19-8-5-4-6-9-19/h4-11,15,22,28H,2-3,12-14,16-18H2,1H3,(H,27,34)(H,29,33)
InChIKeyBQVXTMMCHNQAGO-UHFFFAOYSA-N
MW480.57 g/mol
LogP2.09
Rot. Bonds11

About butyl 2-[1-[2-[3-(benzylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate

butyl 2-[1-[2-[3-(benzylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 54842995) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is butyl 2-[1-[2-[3-(benzylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[1-[2-[3-(benzylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID54842995
Molecular FormulaC26H32N4O5
Molecular Weight480.57 g/mol
Exact Mass480.24
IUPAC Namebutyl 2-[1-[2-[3-(benzylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=O)CNc1cccc(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C26H32N4O5/c1-2-3-14-35-24(32)16-22-26(34)27-12-13-30(22)23(31)18-28-21-11-7-10-20(15-21)25(33)29-17-19-8-5-4-6-9-19/h4-11,15,22,28H,2-3,12-14,16-18H2,1H3,(H,27,34)(H,29,33)
InChIKeyBQVXTMMCHNQAGO-UHFFFAOYSA-N
XLogP2.09
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[1-[2-[3-(ethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54837924
butyl 2-[3-oxo-1-[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]piperazin-2-yl]acetate
CID 54837067
propyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54836037
butyl 2-[1-[2-(benzylamino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54813759
butyl 2-[1-[2-[3-(hexanoylamino)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54840999
butyl 2-[3-oxo-1-[2-(3-prop-2-enoxyanilino)acetyl]piperazin-2-yl]acetate
CID 54826407
butyl 2-[1-[2-(naphthalen-1-ylamino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54809104
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
butyl 2-[1-[2-(2-butoxyanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54827843
propyl 2-[1-[2-[3-(furan-2-carbonylamino)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54843567
butyl 2-[1-[2-(3-chloro-4-fluoroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54818932

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-[2-[3-(benzylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butyl 2-[1-[2-[3-(benzylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate (CID 54842995) is butyl 2-[1-[2-[3-(benzylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[1-[2-[3-(benzylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[1-[2-[3-(benzylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate is CCCCOC(=O)CC1C(=O)NCCN1C(=O)CNc1cccc(C(=O)NCc2ccccc2)c1.
What is the InChIKey of butyl 2-[1-[2-[3-(benzylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is BQVXTMMCHNQAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-2-3-14-35-24(32)16-22-26(34)27-12-13-30(22)23(31)18-28-21-11-7-10-20(15-21)25(33)29-17-19-8-5-4-6-9-19/h4-11,15,22,28H,2-3,12-14,16-18H2,1H3,(H,27,34)(H,29,33).
What are the key properties of butyl 2-[1-[2-[3-(benzylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate?
butyl 2-[1-[2-[3-(benzylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 480.57 g/mol, XLogP of 2.09, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-[2-[3-(benzylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54842995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).