butyl 2-[1-[2-[benzyl(methyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate

C20H29N3O4 — CID 54808784

IUPACbutyl 2-[1-[2-[benzyl(methyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=O)CN(C)Cc1ccccc1
InChIInChI=1S/C20H29N3O4/c1-3-4-12-27-19(25)13-17-20(26)21-10-11-23(17)18(24)15-22(2)14-16-8-6-5-7-9-16/h5-9,17H,3-4,10-15H2,1-2H3,(H,21,26)
InChIKeySLWZMPHWHBLTKG-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.18
Rot. Bonds9

About butyl 2-[1-[2-[benzyl(methyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate

butyl 2-[1-[2-[benzyl(methyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 54808784) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is butyl 2-[1-[2-[benzyl(methyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[1-[2-[benzyl(methyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID54808784
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Namebutyl 2-[1-[2-[benzyl(methyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=O)CN(C)Cc1ccccc1
InChIInChI=1S/C20H29N3O4/c1-3-4-12-27-19(25)13-17-20(26)21-10-11-23(17)18(24)15-22(2)14-16-8-6-5-7-9-16/h5-9,17H,3-4,10-15H2,1-2H3,(H,21,26)
InChIKeySLWZMPHWHBLTKG-UHFFFAOYSA-N
XLogP1.18
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 2-[1-[2-[benzyl(methyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54808811
butyl 2-[1-[2-(benzylamino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54813759
3-phenylpropyl 2-[(2R)-1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 42426956
butyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 9298406
methyl 3-oxo-3-[3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazin-1-yl]propanoate
CID 43886925
3-phenylpropyl 2-[(2R)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 93083201
butyl 2-[(2S)-3-oxo-1-(4-phenylbenzoyl)piperazin-2-yl]acetate
CID 9298063
pentyl 2-[1-[2-(2-methylphenyl)acetyl]-3-oxopiperazin-2-yl]acetate
CID 43877398
butyl 2-[1-[2-(2-butoxyanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54827843
pentyl 2-(1-heptanoyl-3-oxopiperazin-2-yl)acetate
CID 54789180
decyl 2-[1-[2-(4-methoxyphenyl)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093864
4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobutanoic acid
CID 17093824

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-[2-[benzyl(methyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butyl 2-[1-[2-[benzyl(methyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate (CID 54808784) is butyl 2-[1-[2-[benzyl(methyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[1-[2-[benzyl(methyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[1-[2-[benzyl(methyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate is CCCCOC(=O)CC1C(=O)NCCN1C(=O)CN(C)Cc1ccccc1.
What is the InChIKey of butyl 2-[1-[2-[benzyl(methyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is SLWZMPHWHBLTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-3-4-12-27-19(25)13-17-20(26)21-10-11-23(17)18(24)15-22(2)14-16-8-6-5-7-9-16/h5-9,17H,3-4,10-15H2,1-2H3,(H,21,26).
What are the key properties of butyl 2-[1-[2-[benzyl(methyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate?
butyl 2-[1-[2-[benzyl(methyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 375.47 g/mol, XLogP of 1.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-[2-[benzyl(methyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54808784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).