tert-butyl 4-[[3-[(3-cyanobenzoyl)amino]-2-hydroxyphenyl]methyl]piperazine-1-carboxylate

C24H28N4O4 — CID 130451221

IUPACtert-butyl 4-[[3-[(3-cyanobenzoyl)amino]-2-hydroxyphenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccc(NC(=O)c3cccc(C#N)c3)c2O)CC1
InChIInChI=1S/C24H28N4O4/c1-24(2,3)32-23(31)28-12-10-27(11-13-28)16-19-8-5-9-20(21(19)29)26-22(30)18-7-4-6-17(14-18)15-25/h4-9,14,29H,10-13,16H2,1-3H3,(H,26,30)
InChIKeyLHVSMSLQJGEOTL-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.57
Rot. Bonds4

About tert-butyl 4-[[3-[(3-cyanobenzoyl)amino]-2-hydroxyphenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3-[(3-cyanobenzoyl)amino]-2-hydroxyphenyl]methyl]piperazine-1-carboxylate (PubChem CID 130451221) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is tert-butyl 4-[[3-[(3-cyanobenzoyl)amino]-2-hydroxyphenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[(3-cyanobenzoyl)amino]-2-hydroxyphenyl]methyl]piperazine-1-carboxylate
PubChem CID130451221
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Nametert-butyl 4-[[3-[(3-cyanobenzoyl)amino]-2-hydroxyphenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccc(NC(=O)c3cccc(C#N)c3)c2O)CC1
InChIInChI=1S/C24H28N4O4/c1-24(2,3)32-23(31)28-12-10-27(11-13-28)16-19-8-5-9-20(21(19)29)26-22(30)18-7-4-6-17(14-18)15-25/h4-9,14,29H,10-13,16H2,1-3H3,(H,26,30)
InChIKeyLHVSMSLQJGEOTL-UHFFFAOYSA-N
XLogP3.57
TPSA105.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-cyano-N-[2-methyl-3-(piperazin-1-ylmethyl)phenyl]benzamide
CID 126712015
tert-butyl 4-[[2-chloro-3-[(3-cyanobenzoyl)amino]phenyl]methylidene]piperidine-1-carboxylate
CID 155228037
tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903
N-[3-[(4-benzoylpiperazin-1-yl)methyl]-5-fluoro-2-methylphenyl]-3-cyanobenzamide
CID 126712279
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-cyanobenzamide
CID 57327098
tert-butyl 4-[(E)-4-(3-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate
CID 171527701
tert-butyl 4-[[3-(methylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate
CID 70337311
methyl 3-[(3-cyanobenzoyl)amino]-2-hydroxybenzoate
CID 108745882
lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833
tert-butyl 4-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 15947412
tert-butyl 4-[5-[(3-cyanobenzoyl)amino]-1-methylindol-3-yl]piperidine-1-carboxylate
CID 131746026
tert-butyl 4-[[2-cyano-5-(2-methylpropyl)phenyl]methyl]piperazine-1-carboxylate
CID 171779755

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[(3-cyanobenzoyl)amino]-2-hydroxyphenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[(3-cyanobenzoyl)amino]-2-hydroxyphenyl]methyl]piperazine-1-carboxylate (CID 130451221) is tert-butyl 4-[[3-[(3-cyanobenzoyl)amino]-2-hydroxyphenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[(3-cyanobenzoyl)amino]-2-hydroxyphenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[(3-cyanobenzoyl)amino]-2-hydroxyphenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cccc(NC(=O)c3cccc(C#N)c3)c2O)CC1.
What is the InChIKey of tert-butyl 4-[[3-[(3-cyanobenzoyl)amino]-2-hydroxyphenyl]methyl]piperazine-1-carboxylate?
The InChIKey is LHVSMSLQJGEOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-24(2,3)32-23(31)28-12-10-27(11-13-28)16-19-8-5-9-20(21(19)29)26-22(30)18-7-4-6-17(14-18)15-25/h4-9,14,29H,10-13,16H2,1-3H3,(H,26,30).
What are the key properties of tert-butyl 4-[[3-[(3-cyanobenzoyl)amino]-2-hydroxyphenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[3-[(3-cyanobenzoyl)amino]-2-hydroxyphenyl]methyl]piperazine-1-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[(3-cyanobenzoyl)amino]-2-hydroxyphenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 130451221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).