propyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate

C21H30N4O6 — CID 54836037

IUPACpropyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCOC(=O)CC1C(=O)NCCN1C(=O)CNc1cccc(C(=O)NCCOC)c1
InChIInChI=1S/C21H30N4O6/c1-3-10-31-19(27)13-17-21(29)22-7-9-25(17)18(26)14-24-16-6-4-5-15(12-16)20(28)23-8-11-30-2/h4-6,12,17,24H,3,7-11,13-14H2,1-2H3,(H,22,29)(H,23,28)
InChIKeyPXPTUPTYFONPEL-UHFFFAOYSA-N
MW434.49 g/mol
LogP0.14
Rot. Bonds11

About propyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate

propyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 54836037) has the molecular formula C21H30N4O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is propyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID54836037
Molecular FormulaC21H30N4O6
Molecular Weight434.49 g/mol
Exact Mass434.22
IUPAC Namepropyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCOC(=O)CC1C(=O)NCCN1C(=O)CNc1cccc(C(=O)NCCOC)c1
InChIInChI=1S/C21H30N4O6/c1-3-10-31-19(27)13-17-21(29)22-7-9-25(17)18(26)14-24-16-6-4-5-15(12-16)20(28)23-8-11-30-2/h4-6,12,17,24H,3,7-11,13-14H2,1-2H3,(H,22,29)(H,23,28)
InChIKeyPXPTUPTYFONPEL-UHFFFAOYSA-N
XLogP0.14
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[1-[2-[3-(benzylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54842995
butyl 2-[3-oxo-1-[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]piperazin-2-yl]acetate
CID 54837067
propyl 2-[1-[2-(3,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54811873
propyl 2-[1-[2-[3-(furan-2-carbonylamino)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54843567
propyl 2-[1-[2-[3-(3-methoxypropylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819699
butyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822729
propyl 2-[1-[2-(3-chloro-4-fluoroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54818689
butyl 2-[1-[2-[3-(hexanoylamino)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54840999
propyl 2-[1-[2-(naphthalen-1-ylamino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54809310
butyl 2-[3-oxo-1-[2-(3-prop-2-enoxyanilino)acetyl]piperazin-2-yl]acetate
CID 54826407
butyl 2-[1-[2-(3,5-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54813251

Frequently Asked Questions

What is the IUPAC name of propyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of propyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate (CID 54836037) is propyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for propyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for propyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate is CCCOC(=O)CC1C(=O)NCCN1C(=O)CNc1cccc(C(=O)NCCOC)c1.
What is the InChIKey of propyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is PXPTUPTYFONPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O6/c1-3-10-31-19(27)13-17-21(29)22-7-9-25(17)18(26)14-24-16-6-4-5-15(12-16)20(28)23-8-11-30-2/h4-6,12,17,24H,3,7-11,13-14H2,1-2H3,(H,22,29)(H,23,28).
What are the key properties of propyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate?
propyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 434.49 g/mol, XLogP of 0.14, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54836037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).