tert-butyl 4-[[4-(diethylcarbamoyl)phenyl]-(3-nitrophenyl)methylidene]piperidine-1-carboxylate

C28H35N3O5 — CID 11799351

IUPACtert-butyl 4-[[4-(diethylcarbamoyl)phenyl]-(3-nitrophenyl)methylidene]piperidine-1-carboxylate
SMILESCCN(CC)C(=O)c1ccc(C(=C2CCN(C(=O)OC(C)(C)C)CC2)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C28H35N3O5/c1-6-29(7-2)26(32)22-13-11-20(12-14-22)25(23-9-8-10-24(19-23)31(34)35)21-15-17-30(18-16-21)27(33)36-28(3,4)5/h8-14,19H,6-7,15-18H2,1-5H3
InChIKeyMZRRRKSJUKIUIG-UHFFFAOYSA-N
MW493.60 g/mol
LogP5.91
Rot. Bonds6

About tert-butyl 4-[[4-(diethylcarbamoyl)phenyl]-(3-nitrophenyl)methylidene]piperidine-1-carboxylate

tert-butyl 4-[[4-(diethylcarbamoyl)phenyl]-(3-nitrophenyl)methylidene]piperidine-1-carboxylate (PubChem CID 11799351) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is tert-butyl 4-[[4-(diethylcarbamoyl)phenyl]-(3-nitrophenyl)methylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(diethylcarbamoyl)phenyl]-(3-nitrophenyl)methylidene]piperidine-1-carboxylate
PubChem CID11799351
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Nametert-butyl 4-[[4-(diethylcarbamoyl)phenyl]-(3-nitrophenyl)methylidene]piperidine-1-carboxylate
SMILESCCN(CC)C(=O)c1ccc(C(=C2CCN(C(=O)OC(C)(C)C)CC2)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C28H35N3O5/c1-6-29(7-2)26(32)22-13-11-20(12-14-22)25(23-9-8-10-24(19-23)31(34)35)21-15-17-30(18-16-21)27(33)36-28(3,4)5/h8-14,19H,6-7,15-18H2,1-5H3
InChIKeyMZRRRKSJUKIUIG-UHFFFAOYSA-N
XLogP5.91
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(diethylcarbamoyl)phenyl]-(3-nitrophenyl)methylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(diethylcarbamoyl)phenyl]-(3-nitrophenyl)methylidene]piperidine-1-carboxylate (CID 11799351) is tert-butyl 4-[[4-(diethylcarbamoyl)phenyl]-(3-nitrophenyl)methylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(diethylcarbamoyl)phenyl]-(3-nitrophenyl)methylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(diethylcarbamoyl)phenyl]-(3-nitrophenyl)methylidene]piperidine-1-carboxylate is CCN(CC)C(=O)c1ccc(C(=C2CCN(C(=O)OC(C)(C)C)CC2)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of tert-butyl 4-[[4-(diethylcarbamoyl)phenyl]-(3-nitrophenyl)methylidene]piperidine-1-carboxylate?
The InChIKey is MZRRRKSJUKIUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-6-29(7-2)26(32)22-13-11-20(12-14-22)25(23-9-8-10-24(19-23)31(34)35)21-15-17-30(18-16-21)27(33)36-28(3,4)5/h8-14,19H,6-7,15-18H2,1-5H3.
What are the key properties of tert-butyl 4-[[4-(diethylcarbamoyl)phenyl]-(3-nitrophenyl)methylidene]piperidine-1-carboxylate?
tert-butyl 4-[[4-(diethylcarbamoyl)phenyl]-(3-nitrophenyl)methylidene]piperidine-1-carboxylate has a molecular weight of 493.60 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(diethylcarbamoyl)phenyl]-(3-nitrophenyl)methylidene]piperidine-1-carboxylate is sourced from PubChem (CID 11799351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).