tert-butyl 4-[[2-chloro-3-[(3-cyanobenzoyl)amino]phenyl]methylidene]piperidine-1-carboxylate

C25H26ClN3O3 — CID 155228037

IUPACtert-butyl 4-[[2-chloro-3-[(3-cyanobenzoyl)amino]phenyl]methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=Cc2cccc(NC(=O)c3cccc(C#N)c3)c2Cl)CC1
InChIInChI=1S/C25H26ClN3O3/c1-25(2,3)32-24(31)29-12-10-17(11-13-29)14-19-7-5-9-21(22(19)26)28-23(30)20-8-4-6-18(15-20)16-27/h4-9,14-15H,10-13H2,1-3H3,(H,28,30)
InChIKeyQTSPTQFEPFDCGX-UHFFFAOYSA-N
MW451.95 g/mol
LogP5.88
Rot. Bonds3

About tert-butyl 4-[[2-chloro-3-[(3-cyanobenzoyl)amino]phenyl]methylidene]piperidine-1-carboxylate

tert-butyl 4-[[2-chloro-3-[(3-cyanobenzoyl)amino]phenyl]methylidene]piperidine-1-carboxylate (PubChem CID 155228037) has the molecular formula C25H26ClN3O3 and a molecular weight of 451.95 g/mol. Its IUPAC name is tert-butyl 4-[[2-chloro-3-[(3-cyanobenzoyl)amino]phenyl]methylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-chloro-3-[(3-cyanobenzoyl)amino]phenyl]methylidene]piperidine-1-carboxylate
PubChem CID155228037
Molecular FormulaC25H26ClN3O3
Molecular Weight451.95 g/mol
Exact Mass451.17
IUPAC Nametert-butyl 4-[[2-chloro-3-[(3-cyanobenzoyl)amino]phenyl]methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=Cc2cccc(NC(=O)c3cccc(C#N)c3)c2Cl)CC1
InChIInChI=1S/C25H26ClN3O3/c1-25(2,3)32-24(31)29-12-10-17(11-13-29)14-19-7-5-9-21(22(19)26)28-23(30)20-8-4-6-18(15-20)16-27/h4-9,14-15H,10-13H2,1-3H3,(H,28,30)
InChIKeyQTSPTQFEPFDCGX-UHFFFAOYSA-N
XLogP5.88
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.95
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[3-[(3-cyanobenzoyl)amino]-2-hydroxyphenyl]methyl]piperazine-1-carboxylate
CID 130451221
tert-butyl 4-[(E)-4-(3-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate
CID 171527701
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-cyanobenzamide
CID 57327098
tert-butyl 4-[(5-cyano-2-pyridinyl)methylidene]piperidine-1-carboxylate
CID 163385544
tert-butyl 4-[5-[(3-cyanobenzoyl)amino]-1-methylindol-3-yl]piperidine-1-carboxylate
CID 131746026
tert-butyl 4-[(4-cyano-3-fluorophenyl)methylidene]piperidine-1-carboxylate
CID 23067976
N-[4-chloro-2-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-3-cyanobenzamide
CID 160962067
3-cyano-N-(2-iodophenyl)benzamide
CID 7900624
3-cyano-N-[2-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 18090514
methyl 4-[(3-cyanobenzoyl)amino]piperidine-1-carboxylate
CID 86841427
tert-butyl 4-[(3-aminophenyl)methylidene]piperidine-1-carboxylate
CID 166025750
tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750129

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-chloro-3-[(3-cyanobenzoyl)amino]phenyl]methylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-chloro-3-[(3-cyanobenzoyl)amino]phenyl]methylidene]piperidine-1-carboxylate (CID 155228037) is tert-butyl 4-[[2-chloro-3-[(3-cyanobenzoyl)amino]phenyl]methylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-chloro-3-[(3-cyanobenzoyl)amino]phenyl]methylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-chloro-3-[(3-cyanobenzoyl)amino]phenyl]methylidene]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=Cc2cccc(NC(=O)c3cccc(C#N)c3)c2Cl)CC1.
What is the InChIKey of tert-butyl 4-[[2-chloro-3-[(3-cyanobenzoyl)amino]phenyl]methylidene]piperidine-1-carboxylate?
The InChIKey is QTSPTQFEPFDCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3/c1-25(2,3)32-24(31)29-12-10-17(11-13-29)14-19-7-5-9-21(22(19)26)28-23(30)20-8-4-6-18(15-20)16-27/h4-9,14-15H,10-13H2,1-3H3,(H,28,30).
What are the key properties of tert-butyl 4-[[2-chloro-3-[(3-cyanobenzoyl)amino]phenyl]methylidene]piperidine-1-carboxylate?
tert-butyl 4-[[2-chloro-3-[(3-cyanobenzoyl)amino]phenyl]methylidene]piperidine-1-carboxylate has a molecular weight of 451.95 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-chloro-3-[(3-cyanobenzoyl)amino]phenyl]methylidene]piperidine-1-carboxylate is sourced from PubChem (CID 155228037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).