tert-butyl 4-[4-[acetyl(methyl)amino]phenyl]piperazine-1-carboxylate

C18H27N3O3 — CID 59128304

IUPACtert-butyl 4-[4-[acetyl(methyl)amino]phenyl]piperazine-1-carboxylate
SMILESCC(=O)N(C)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H27N3O3/c1-14(22)19(5)15-6-8-16(9-7-15)20-10-12-21(13-11-20)17(23)24-18(2,3)4/h6-9H,10-13H2,1-5H3
InChIKeyODCNPXLCHLRQDS-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.73
Rot. Bonds2

About tert-butyl 4-[4-[acetyl(methyl)amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[acetyl(methyl)amino]phenyl]piperazine-1-carboxylate (PubChem CID 59128304) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl 4-[4-[acetyl(methyl)amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[acetyl(methyl)amino]phenyl]piperazine-1-carboxylate
PubChem CID59128304
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Nametert-butyl 4-[4-[acetyl(methyl)amino]phenyl]piperazine-1-carboxylate
SMILESCC(=O)N(C)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H27N3O3/c1-14(22)19(5)15-6-8-16(9-7-15)20-10-12-21(13-11-20)17(23)24-18(2,3)4/h6-9H,10-13H2,1-5H3
InChIKeyODCNPXLCHLRQDS-UHFFFAOYSA-N
XLogP2.73
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate
CID 69363807
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate
CID 59706451
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
tert-butyl 4-(4-methylsulfanylphenyl)piperazine-1-carboxylate;carbamic acid
CID 69249355
tert-butyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate
CID 153455090
tert-butyl 4-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazine-1-carboxylate
CID 68617399
tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate
CID 146454443

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[acetyl(methyl)amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[acetyl(methyl)amino]phenyl]piperazine-1-carboxylate (CID 59128304) is tert-butyl 4-[4-[acetyl(methyl)amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[acetyl(methyl)amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[acetyl(methyl)amino]phenyl]piperazine-1-carboxylate is CC(=O)N(C)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[acetyl(methyl)amino]phenyl]piperazine-1-carboxylate?
The InChIKey is ODCNPXLCHLRQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-14(22)19(5)15-6-8-16(9-7-15)20-10-12-21(13-11-20)17(23)24-18(2,3)4/h6-9H,10-13H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[acetyl(methyl)amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[acetyl(methyl)amino]phenyl]piperazine-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[acetyl(methyl)amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 59128304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).