tert-butyl (NE)-N-[3-(4-cyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-ylidene]carbamate

C21H28N4O3 — CID 154677450

IUPACtert-butyl (NE)-N-[3-(4-cyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-ylidene]carbamate
SMILESCC(/C(=N\C(=O)OC(C)(C)C)C(=O)N1CCN(C)CC1)c1ccc(C#N)cc1
InChIInChI=1S/C21H28N4O3/c1-15(17-8-6-16(14-22)7-9-17)18(23-20(27)28-21(2,3)4)19(26)25-12-10-24(5)11-13-25/h6-9,15H,10-13H2,1-5H3/b23-18+
InChIKeySUSUHLLNHFXBJP-PTGBLXJZSA-N
MW384.48 g/mol
LogP2.81
Rot. Bonds3

About tert-butyl (NE)-N-[3-(4-cyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-ylidene]carbamate

tert-butyl (NE)-N-[3-(4-cyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-ylidene]carbamate (PubChem CID 154677450) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is tert-butyl (NE)-N-[3-(4-cyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-ylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[3-(4-cyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-ylidene]carbamate
PubChem CID154677450
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Nametert-butyl (NE)-N-[3-(4-cyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-ylidene]carbamate
SMILESCC(/C(=N\C(=O)OC(C)(C)C)C(=O)N1CCN(C)CC1)c1ccc(C#N)cc1
InChIInChI=1S/C21H28N4O3/c1-15(17-8-6-16(14-22)7-9-17)18(23-20(27)28-21(2,3)4)19(26)25-12-10-24(5)11-13-25/h6-9,15H,10-13H2,1-5H3/b23-18+
InChIKeySUSUHLLNHFXBJP-PTGBLXJZSA-N
XLogP2.81
TPSA86.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]piperazine-1-carboxylate
CID 52746343
tert-butyl (NZ)-N-[(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]carbamate
CID 171843821
tert-butyl N-[(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]carbamate
CID 175630095
tert-butyl 4-[2-(3-fluoro-4-methylphenyl)-3-(4-methylphenyl)propanoyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178150996
tert-butyl 4-[(2R)-2-methyl-4-phenylbutanoyl]piperazine-1-carboxylate
CID 146168803
Tert-butyl 2-[2-cyano-2-(4-phenylphenyl)ethyl]-4-oxopiperidine-1-carboxylate
CID 162405045
Tert-butyl 4-[3-[4-(trifluoromethyl)phenyl]butanoyl]piperazine-1-carboxylate
CID 75915523
Jahiehhsfzlwll-gcjkjversa-
CID 21670315
tert-butyl (2S)-6-oxo-5-pentyl-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate
CID 101112858
tert-butyl N-[3-(4-cyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate
CID 13983316
4-[2-(3-Cyanophenyl)-3-oxobutyl]-1-piperidinecarboxylic acid 1,1-dimethylethyl ester
CID 22270337
1,1-Dimethylethyl 4-[2-(4-cyanophenyl)acetyl]-1-piperazinecarboxylate
CID 53950964

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[3-(4-cyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-ylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[3-(4-cyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-ylidene]carbamate (CID 154677450) is tert-butyl (NE)-N-[3-(4-cyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-ylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[3-(4-cyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-ylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[3-(4-cyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-ylidene]carbamate is CC(/C(=N\C(=O)OC(C)(C)C)C(=O)N1CCN(C)CC1)c1ccc(C#N)cc1.
What is the InChIKey of tert-butyl (NE)-N-[3-(4-cyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-ylidene]carbamate?
The InChIKey is SUSUHLLNHFXBJP-PTGBLXJZSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-15(17-8-6-16(14-22)7-9-17)18(23-20(27)28-21(2,3)4)19(26)25-12-10-24(5)11-13-25/h6-9,15H,10-13H2,1-5H3/b23-18+.
What are the key properties of tert-butyl (NE)-N-[3-(4-cyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-ylidene]carbamate?
tert-butyl (NE)-N-[3-(4-cyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-ylidene]carbamate has a molecular weight of 384.48 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[3-(4-cyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-ylidene]carbamate is sourced from PubChem (CID 154677450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).