ethyl N-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate

C25H33N3O3 — CID 55648114

IUPACethyl N-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)NC(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(C)C
InChIInChI=1S/C25H33N3O3/c1-4-31-25(30)26-22(19(2)3)24(29)28-17-15-27(16-18-28)23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,22-23H,4,15-18H2,1-3H3,(H,26,30)
InChIKeyVSJKWIMTASMZEW-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.69
Rot. Bonds7

About ethyl N-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate

ethyl N-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 55648114) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is ethyl N-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID55648114
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Nameethyl N-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)NC(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(C)C
InChIInChI=1S/C25H33N3O3/c1-4-31-25(30)26-22(19(2)3)24(29)28-17-15-27(16-18-28)23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,22-23H,4,15-18H2,1-3H3,(H,26,30)
InChIKeyVSJKWIMTASMZEW-UHFFFAOYSA-N
XLogP3.69
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-ethylurea
CID 42697437
ethyl N-[1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46492355
ethyl N-[1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46426648
[(2S)-1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]urea
CID 31615823
ethyl 4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]piperazine-1-carboxylate
CID 8932163
ethyl N-[3-methyl-1-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]butan-2-yl]carbamate
CID 46427267
benzyl N-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86803179
ethyl N-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl]carbamate
CID 110286950
ethyl N-[3-methyl-1-oxo-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]carbamate
CID 55644586
ethyl 2-(4-benzhydrylpiperazin-1-yl)-3-oxobutanoate
CID 175095148
ethyl N-[1-[4-(diethylsulfamoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55644485
ethyl 4-(4-benzhydrylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 34292601

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate (CID 55648114) is ethyl N-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate is CCOC(=O)NC(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(C)C.
What is the InChIKey of ethyl N-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is VSJKWIMTASMZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-4-31-25(30)26-22(19(2)3)24(29)28-17-15-27(16-18-28)23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,22-23H,4,15-18H2,1-3H3,(H,26,30).
What are the key properties of ethyl N-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
ethyl N-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 423.56 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 55648114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).