tert-butyl 3-[[4-(furan-2-yl)anilino]methyl]piperidine-1-carboxylate

C21H28N2O3 — CID 168526338

IUPACtert-butyl 3-[[4-(furan-2-yl)anilino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNc2ccc(-c3ccco3)cc2)C1
InChIInChI=1S/C21H28N2O3/c1-21(2,3)26-20(24)23-12-4-6-16(15-23)14-22-18-10-8-17(9-11-18)19-7-5-13-25-19/h5,7-11,13,16,22H,4,6,12,14-15H2,1-3H3
InChIKeyTVONDRLIXZFUSO-UHFFFAOYSA-N
MW356.47 g/mol
LogP5.01
Rot. Bonds4

About tert-butyl 3-[[4-(furan-2-yl)anilino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[4-(furan-2-yl)anilino]methyl]piperidine-1-carboxylate (PubChem CID 168526338) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is tert-butyl 3-[[4-(furan-2-yl)anilino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(furan-2-yl)anilino]methyl]piperidine-1-carboxylate
PubChem CID168526338
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Nametert-butyl 3-[[4-(furan-2-yl)anilino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNc2ccc(-c3ccco3)cc2)C1
InChIInChI=1S/C21H28N2O3/c1-21(2,3)26-20(24)23-12-4-6-16(15-23)14-22-18-10-8-17(9-11-18)19-7-5-13-25-19/h5,7-11,13,16,22H,4,6,12,14-15H2,1-3H3
InChIKeyTVONDRLIXZFUSO-UHFFFAOYSA-N
XLogP5.01
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.47
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[4-(furan-2-yl)anilino]pyrrolidine-1-carboxylate
CID 168527057
tert-butyl 3-[(4-carbamoylanilino)methyl]piperidine-1-carboxylate
CID 126811170
tert-butyl 3-[4-(furan-2-yl)phenoxy]piperidine-1-carboxylate
CID 168528418
tert-butyl 3-[[[2-(furan-2-yl)-2-hydroxyethyl]amino]methyl]piperidine-1-carboxylate
CID 111579071
tert-butyl 3-[[4-[(3-chloro-2-hydroxypropyl)amino]anilino]methyl]piperidine-1-carboxylate
CID 168638386
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
tert-butyl 3-[[4-(1,2,2-tricyanoethenylamino)anilino]methyl]piperidine-1-carboxylate
CID 168608227
tert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355377
tert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate
CID 103759145
tert-butyl 3-[[(6-methoxy-3-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 103759143
tert-butyl (3S)-3-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]piperidine-1-carboxylate
CID 97224735
tert-butyl 3-[(4-chloro-3-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103759201

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(furan-2-yl)anilino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(furan-2-yl)anilino]methyl]piperidine-1-carboxylate (CID 168526338) is tert-butyl 3-[[4-(furan-2-yl)anilino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(furan-2-yl)anilino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(furan-2-yl)anilino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CNc2ccc(-c3ccco3)cc2)C1.
What is the InChIKey of tert-butyl 3-[[4-(furan-2-yl)anilino]methyl]piperidine-1-carboxylate?
The InChIKey is TVONDRLIXZFUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-21(2,3)26-20(24)23-12-4-6-16(15-23)14-22-18-10-8-17(9-11-18)19-7-5-13-25-19/h5,7-11,13,16,22H,4,6,12,14-15H2,1-3H3.
What are the key properties of tert-butyl 3-[[4-(furan-2-yl)anilino]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[4-(furan-2-yl)anilino]methyl]piperidine-1-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(furan-2-yl)anilino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 168526338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).