tert-butyl 4-[(4-cyanophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate

C29H35N3O3 — CID 69461110

IUPACtert-butyl 4-[(4-cyanophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate
SMILESCCN(CC)C(=O)c1ccc(C(=C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C29H35N3O3/c1-6-31(7-2)27(33)25-14-12-23(13-15-25)26(22-10-8-21(20-30)9-11-22)24-16-18-32(19-17-24)28(34)35-29(3,4)5/h8-15H,6-7,16-19H2,1-5H3
InChIKeyXGZUGKDFKALLNR-UHFFFAOYSA-N
MW473.62 g/mol
LogP5.87
Rot. Bonds5

About tert-butyl 4-[(4-cyanophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate

tert-butyl 4-[(4-cyanophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate (PubChem CID 69461110) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is tert-butyl 4-[(4-cyanophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-cyanophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate
PubChem CID69461110
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Nametert-butyl 4-[(4-cyanophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate
SMILESCCN(CC)C(=O)c1ccc(C(=C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C29H35N3O3/c1-6-31(7-2)27(33)25-14-12-23(13-15-25)26(22-10-8-21(20-30)9-11-22)24-16-18-32(19-17-24)28(34)35-29(3,4)5/h8-15H,6-7,16-19H2,1-5H3
InChIKeyXGZUGKDFKALLNR-UHFFFAOYSA-N
XLogP5.87
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(4-cyanophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[(3-aminophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate;ethane
CID 142891843
tert-butyl 4-[(3-acetamidophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate
CID 170985373
tert-butyl 4-[[4-(diethylcarbamoyl)phenyl]-(3-nitrophenyl)methylidene]piperidine-1-carboxylate
CID 11799351
tert-butyl (3S)-3-[(4-cyanophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate
CID 97177316
tert-butyl 4-[(E)-4-(4-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate
CID 171527688
4-[bromo-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]benzoic acid
CID 10834544
tert-butyl 4-[(4-methylsulfonylphenyl)-phenylmethylidene]piperidine-1-carboxylate
CID 151888152
tert-butyl 4-(1-amino-2-cyanoethylidene)piperidine-1-carboxylate
CID 91417206
CID 88986772
CID 88986772
tert-butyl 1-(4-cyanophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
CID 118174402
tert-butyl 4-[(4-acetylphenyl)-bromomethylidene]piperidine-1-carboxylate
CID 71088853
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-cyanophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-cyanophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate (CID 69461110) is tert-butyl 4-[(4-cyanophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-cyanophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-cyanophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate is CCN(CC)C(=O)c1ccc(C(=C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(C#N)cc2)cc1.
What is the InChIKey of tert-butyl 4-[(4-cyanophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate?
The InChIKey is XGZUGKDFKALLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-6-31(7-2)27(33)25-14-12-23(13-15-25)26(22-10-8-21(20-30)9-11-22)24-16-18-32(19-17-24)28(34)35-29(3,4)5/h8-15H,6-7,16-19H2,1-5H3.
What are the key properties of tert-butyl 4-[(4-cyanophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate?
tert-butyl 4-[(4-cyanophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate has a molecular weight of 473.62 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-cyanophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate is sourced from PubChem (CID 69461110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).