tert-butyl 4-[3-[(3-hydroxy-1-benzofuran-5-yl)amino]propyl]piperidine-1-carboxylate

C21H30N2O4 — CID 91929704

IUPACtert-butyl 4-[3-[(3-hydroxy-1-benzofuran-5-yl)amino]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCNc2ccc3occ(O)c3c2)CC1
InChIInChI=1S/C21H30N2O4/c1-21(2,3)27-20(25)23-11-8-15(9-12-23)5-4-10-22-16-6-7-19-17(13-16)18(24)14-26-19/h6-7,13-15,22,24H,4-5,8-12H2,1-3H3
InChIKeyJQQCLHHREQYYTP-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.98
Rot. Bonds5

About tert-butyl 4-[3-[(3-hydroxy-1-benzofuran-5-yl)amino]propyl]piperidine-1-carboxylate

tert-butyl 4-[3-[(3-hydroxy-1-benzofuran-5-yl)amino]propyl]piperidine-1-carboxylate (PubChem CID 91929704) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is tert-butyl 4-[3-[(3-hydroxy-1-benzofuran-5-yl)amino]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(3-hydroxy-1-benzofuran-5-yl)amino]propyl]piperidine-1-carboxylate
PubChem CID91929704
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Nametert-butyl 4-[3-[(3-hydroxy-1-benzofuran-5-yl)amino]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCNc2ccc3occ(O)c3c2)CC1
InChIInChI=1S/C21H30N2O4/c1-21(2,3)27-20(25)23-11-8-15(9-12-23)5-4-10-22-16-6-7-19-17(13-16)18(24)14-26-19/h6-7,13-15,22,24H,4-5,8-12H2,1-3H3
InChIKeyJQQCLHHREQYYTP-UHFFFAOYSA-N
XLogP4.98
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-[(3-hydroxy-1-benzofuran-5-yl)amino]propyl]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-(4-carbonocyanidoyl-3-fluoroanilino)propyl]piperidine-1-carboxylate
CID 89383954
tert-butyl 4-[(3-iodo-4-methylanilino)methyl]piperidine-1-carboxylate
CID 103730154
tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
tert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate
CID 103743900
tert-butyl 4-[[3-(hydroxymethyl)anilino]methyl]piperidine-1-carboxylate
CID 103730152
tert-butyl 4-[4-(phenylmethoxyamino)butyl]piperidine-1-carboxylate
CID 2784683
tert-butyl 4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carboxylate
CID 156856654
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
tert-butyl 4-[2-(ethylamino)ethyl]piperidine-1-carboxylate
CID 71635409
tert-butyl 4-[3-(4-methylsulfanylphenyl)propyl]piperidine-1-carboxylate
CID 143388255
tert-butyl 4-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 71634340
tert-butyl 4-[(3-ethoxycarbonyl-1-benzofuran-6-yl)methyl]piperidine-1-carboxylate
CID 177363519

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(3-hydroxy-1-benzofuran-5-yl)amino]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(3-hydroxy-1-benzofuran-5-yl)amino]propyl]piperidine-1-carboxylate (CID 91929704) is tert-butyl 4-[3-[(3-hydroxy-1-benzofuran-5-yl)amino]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(3-hydroxy-1-benzofuran-5-yl)amino]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(3-hydroxy-1-benzofuran-5-yl)amino]propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCNc2ccc3occ(O)c3c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[(3-hydroxy-1-benzofuran-5-yl)amino]propyl]piperidine-1-carboxylate?
The InChIKey is JQQCLHHREQYYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-21(2,3)27-20(25)23-11-8-15(9-12-23)5-4-10-22-16-6-7-19-17(13-16)18(24)14-26-19/h6-7,13-15,22,24H,4-5,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[(3-hydroxy-1-benzofuran-5-yl)amino]propyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[(3-hydroxy-1-benzofuran-5-yl)amino]propyl]piperidine-1-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(3-hydroxy-1-benzofuran-5-yl)amino]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 91929704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).