tert-butyl 3-[[3-(4-phenylbutylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate

C28H37N3O4 — CID 45280912

IUPACtert-butyl 3-[[3-(4-phenylbutylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)Nc2cccc(C(=O)NCCCCc3ccccc3)c2)C1
InChIInChI=1S/C28H37N3O4/c1-28(2,3)35-27(34)31-18-10-15-23(20-31)26(33)30-24-16-9-14-22(19-24)25(32)29-17-8-7-13-21-11-5-4-6-12-21/h4-6,9,11-12,14,16,19,23H,7-8,10,13,15,17-18,20H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyJTUDBUSBDQUUBD-UHFFFAOYSA-N
MW479.62 g/mol
LogP5.02
Rot. Bonds8

About tert-butyl 3-[[3-(4-phenylbutylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 3-[[3-(4-phenylbutylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 45280912) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is tert-butyl 3-[[3-(4-phenylbutylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-(4-phenylbutylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID45280912
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Nametert-butyl 3-[[3-(4-phenylbutylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)Nc2cccc(C(=O)NCCCCc3ccccc3)c2)C1
InChIInChI=1S/C28H37N3O4/c1-28(2,3)35-27(34)31-18-10-15-23(20-31)26(33)30-24-16-9-14-22(19-24)25(32)29-17-8-7-13-21-11-5-4-6-12-21/h4-6,9,11-12,14,16,19,23H,7-8,10,13,15,17-18,20H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyJTUDBUSBDQUUBD-UHFFFAOYSA-N
XLogP5.02
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-(4-phenylbutylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-(4-phenylbutylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate (CID 45280912) is tert-butyl 3-[[3-(4-phenylbutylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-(4-phenylbutylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-(4-phenylbutylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(=O)Nc2cccc(C(=O)NCCCCc3ccccc3)c2)C1.
What is the InChIKey of tert-butyl 3-[[3-(4-phenylbutylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is JTUDBUSBDQUUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-28(2,3)35-27(34)31-18-10-15-23(20-31)26(33)30-24-16-9-14-22(19-24)25(32)29-17-8-7-13-21-11-5-4-6-12-21/h4-6,9,11-12,14,16,19,23H,7-8,10,13,15,17-18,20H2,1-3H3,(H,29,32)(H,30,33).
What are the key properties of tert-butyl 3-[[3-(4-phenylbutylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 3-[[3-(4-phenylbutylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 479.62 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-(4-phenylbutylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 45280912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).