tert-butyl 4-[(N,4-dimethylanilino)methyl]piperidine-1-carboxylate;ethane

C21H36N2O2 — CID 156860747

IUPACtert-butyl 4-[(N,4-dimethylanilino)methyl]piperidine-1-carboxylate;ethane
SMILESCC.Cc1ccc(N(C)CC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C19H30N2O2.C2H6/c1-15-6-8-17(9-7-15)20(5)14-16-10-12-21(13-11-16)18(22)23-19(2,3)4;1-2/h6-9,16H,10-14H2,1-5H3;1-2H3
InChIKeyFNZNGAOTTLCPAG-UHFFFAOYSA-N
MW348.53 g/mol
LogP5.10
Rot. Bonds3

About tert-butyl 4-[(N,4-dimethylanilino)methyl]piperidine-1-carboxylate;ethane

tert-butyl 4-[(N,4-dimethylanilino)methyl]piperidine-1-carboxylate;ethane (PubChem CID 156860747) has the molecular formula C21H36N2O2 and a molecular weight of 348.53 g/mol. Its IUPAC name is tert-butyl 4-[(N,4-dimethylanilino)methyl]piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[(N,4-dimethylanilino)methyl]piperidine-1-carboxylate;ethane
PubChem CID156860747
Molecular FormulaC21H36N2O2
Molecular Weight348.53 g/mol
Exact Mass348.28
IUPAC Nametert-butyl 4-[(N,4-dimethylanilino)methyl]piperidine-1-carboxylate;ethane
SMILESCC.Cc1ccc(N(C)CC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C19H30N2O2.C2H6/c1-15-6-8-17(9-7-15)20(5)14-16-10-12-21(13-11-16)18(22)23-19(2,3)4;1-2/h6-9,16H,10-14H2,1-5H3;1-2H3
InChIKeyFNZNGAOTTLCPAG-UHFFFAOYSA-N
XLogP5.10
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[methyl-(5-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 139027539
tert-butyl 4-[[methyl-[2-(4-methylphenoxy)acetyl]amino]methyl]piperidine-1-carboxylate
CID 110601443
tert-butyl 4-[[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate
CID 51131918
tert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647831
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989102
tert-butyl 4-[(4-bromo-2,6-difluoro-N-methylanilino)methyl]piperidine-1-carboxylate
CID 142746953
tert-butyl 4-[(4-chloro-N-propanoylanilino)methyl]piperidine-1-carboxylate
CID 68509585
tert-butyl 4-[N-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate
CID 10024835
tert-butyl 4-[[[2-methyl-3-[methyl-(4-methylphenyl)sulfamoyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 53361760
tert-butyl 4-[(4-methylphenyl)methoxy]piperidine-1-carboxylate
CID 19796267
tert-butyl 4-[(dipropylamino)methyl]piperidine-1-carboxylate
CID 123464711

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(N,4-dimethylanilino)methyl]piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[(N,4-dimethylanilino)methyl]piperidine-1-carboxylate;ethane (CID 156860747) is tert-butyl 4-[(N,4-dimethylanilino)methyl]piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[(N,4-dimethylanilino)methyl]piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[(N,4-dimethylanilino)methyl]piperidine-1-carboxylate;ethane is CC.Cc1ccc(N(C)CC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[(N,4-dimethylanilino)methyl]piperidine-1-carboxylate;ethane?
The InChIKey is FNZNGAOTTLCPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2.C2H6/c1-15-6-8-17(9-7-15)20(5)14-16-10-12-21(13-11-16)18(22)23-19(2,3)4;1-2/h6-9,16H,10-14H2,1-5H3;1-2H3.
What are the key properties of tert-butyl 4-[(N,4-dimethylanilino)methyl]piperidine-1-carboxylate;ethane?
tert-butyl 4-[(N,4-dimethylanilino)methyl]piperidine-1-carboxylate;ethane has a molecular weight of 348.53 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(N,4-dimethylanilino)methyl]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 156860747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).