tert-butyl 2-[4-[[5-amino-2-(methylcarbamoyl)phenyl]methyl]piperazin-1-yl]acetate

C19H30N4O3 — CID 118428040

IUPACtert-butyl 2-[4-[[5-amino-2-(methylcarbamoyl)phenyl]methyl]piperazin-1-yl]acetate
SMILESCNC(=O)c1ccc(N)cc1CN1CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H30N4O3/c1-19(2,3)26-17(24)13-23-9-7-22(8-10-23)12-14-11-15(20)5-6-16(14)18(25)21-4/h5-6,11H,7-10,12-13,20H2,1-4H3,(H,21,25)
InChIKeyQZZYQZBINSEPMU-UHFFFAOYSA-N
MW362.47 g/mol
LogP1.09
Rot. Bonds5

About tert-butyl 2-[4-[[5-amino-2-(methylcarbamoyl)phenyl]methyl]piperazin-1-yl]acetate

tert-butyl 2-[4-[[5-amino-2-(methylcarbamoyl)phenyl]methyl]piperazin-1-yl]acetate (PubChem CID 118428040) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is tert-butyl 2-[4-[[5-amino-2-(methylcarbamoyl)phenyl]methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[5-amino-2-(methylcarbamoyl)phenyl]methyl]piperazin-1-yl]acetate
PubChem CID118428040
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Nametert-butyl 2-[4-[[5-amino-2-(methylcarbamoyl)phenyl]methyl]piperazin-1-yl]acetate
SMILESCNC(=O)c1ccc(N)cc1CN1CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H30N4O3/c1-19(2,3)26-17(24)13-23-9-7-22(8-10-23)12-14-11-15(20)5-6-16(14)18(25)21-4/h5-6,11H,7-10,12-13,20H2,1-4H3,(H,21,25)
InChIKeyQZZYQZBINSEPMU-UHFFFAOYSA-N
XLogP1.09
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[5-amino-2-(methylcarbamoyl)phenyl]methyl]piperazin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[[5-amino-2-(methylcarbamoyl)phenyl]methyl]piperazin-1-yl]acetate (CID 118428040) is tert-butyl 2-[4-[[5-amino-2-(methylcarbamoyl)phenyl]methyl]piperazin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[5-amino-2-(methylcarbamoyl)phenyl]methyl]piperazin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[[5-amino-2-(methylcarbamoyl)phenyl]methyl]piperazin-1-yl]acetate is CNC(=O)c1ccc(N)cc1CN1CCN(CC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[4-[[5-amino-2-(methylcarbamoyl)phenyl]methyl]piperazin-1-yl]acetate?
The InChIKey is QZZYQZBINSEPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-19(2,3)26-17(24)13-23-9-7-22(8-10-23)12-14-11-15(20)5-6-16(14)18(25)21-4/h5-6,11H,7-10,12-13,20H2,1-4H3,(H,21,25).
What are the key properties of tert-butyl 2-[4-[[5-amino-2-(methylcarbamoyl)phenyl]methyl]piperazin-1-yl]acetate?
tert-butyl 2-[4-[[5-amino-2-(methylcarbamoyl)phenyl]methyl]piperazin-1-yl]acetate has a molecular weight of 362.47 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[5-amino-2-(methylcarbamoyl)phenyl]methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 118428040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).