tert-butyl 4-[4-(furan-2-carbonylamino)phenyl]piperazine-1-carboxylate

C20H25N3O4 — CID 1448461

IUPACtert-butyl 4-[4-(furan-2-carbonylamino)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2)CC1
InChIInChI=1S/C20H25N3O4/c1-20(2,3)27-19(25)23-12-10-22(11-13-23)16-8-6-15(7-9-16)21-18(24)17-5-4-14-26-17/h4-9,14H,10-13H2,1-3H3,(H,21,24)
InChIKeyYLBZQRDVIFZOKK-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.59
Rot. Bonds3

About tert-butyl 4-[4-(furan-2-carbonylamino)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-(furan-2-carbonylamino)phenyl]piperazine-1-carboxylate (PubChem CID 1448461) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is tert-butyl 4-[4-(furan-2-carbonylamino)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(furan-2-carbonylamino)phenyl]piperazine-1-carboxylate
PubChem CID1448461
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Nametert-butyl 4-[4-(furan-2-carbonylamino)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2)CC1
InChIInChI=1S/C20H25N3O4/c1-20(2,3)27-19(25)23-12-10-22(11-13-23)16-8-6-15(7-9-16)21-18(24)17-5-4-14-26-17/h4-9,14H,10-13H2,1-3H3,(H,21,24)
InChIKeyYLBZQRDVIFZOKK-UHFFFAOYSA-N
XLogP3.59
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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CID 595810

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(furan-2-carbonylamino)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(furan-2-carbonylamino)phenyl]piperazine-1-carboxylate (CID 1448461) is tert-butyl 4-[4-(furan-2-carbonylamino)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(furan-2-carbonylamino)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(furan-2-carbonylamino)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(furan-2-carbonylamino)phenyl]piperazine-1-carboxylate?
The InChIKey is YLBZQRDVIFZOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-20(2,3)27-19(25)23-12-10-22(11-13-23)16-8-6-15(7-9-16)21-18(24)17-5-4-14-26-17/h4-9,14H,10-13H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl 4-[4-(furan-2-carbonylamino)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(furan-2-carbonylamino)phenyl]piperazine-1-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(furan-2-carbonylamino)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 1448461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).