tert-butyl 4-[3-[[ethyl(methyl)amino]methyl]anilino]piperidine-1-carboxylate;ethane

C22H39N3O2 — CID 143307618

IUPACtert-butyl 4-[3-[[ethyl(methyl)amino]methyl]anilino]piperidine-1-carboxylate;ethane
SMILESCC.CCN(C)Cc1cccc(NC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C20H33N3O2.C2H6/c1-6-22(5)15-16-8-7-9-18(14-16)21-17-10-12-23(13-11-17)19(24)25-20(2,3)4;1-2/h7-9,14,17,21H,6,10-13,15H2,1-5H3;1-2H3
InChIKeyXMQIGFQPPPYDAA-UHFFFAOYSA-N
MW377.57 g/mol
LogP4.98
Rot. Bonds5

About tert-butyl 4-[3-[[ethyl(methyl)amino]methyl]anilino]piperidine-1-carboxylate;ethane

tert-butyl 4-[3-[[ethyl(methyl)amino]methyl]anilino]piperidine-1-carboxylate;ethane (PubChem CID 143307618) has the molecular formula C22H39N3O2 and a molecular weight of 377.57 g/mol. Its IUPAC name is tert-butyl 4-[3-[[ethyl(methyl)amino]methyl]anilino]piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[3-[[ethyl(methyl)amino]methyl]anilino]piperidine-1-carboxylate;ethane
PubChem CID143307618
Molecular FormulaC22H39N3O2
Molecular Weight377.57 g/mol
Exact Mass377.30
IUPAC Nametert-butyl 4-[3-[[ethyl(methyl)amino]methyl]anilino]piperidine-1-carboxylate;ethane
SMILESCC.CCN(C)Cc1cccc(NC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C20H33N3O2.C2H6/c1-6-22(5)15-16-8-7-9-18(14-16)21-17-10-12-23(13-11-17)19(24)25-20(2,3)4;1-2/h7-9,14,17,21H,6,10-13,15H2,1-5H3;1-2H3
InChIKeyXMQIGFQPPPYDAA-UHFFFAOYSA-N
XLogP4.98
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.57
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[ethyl(methyl)amino]methyl]anilino]piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[3-[[ethyl(methyl)amino]methyl]anilino]piperidine-1-carboxylate;ethane (CID 143307618) is tert-butyl 4-[3-[[ethyl(methyl)amino]methyl]anilino]piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[3-[[ethyl(methyl)amino]methyl]anilino]piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[3-[[ethyl(methyl)amino]methyl]anilino]piperidine-1-carboxylate;ethane is CC.CCN(C)Cc1cccc(NC2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[3-[[ethyl(methyl)amino]methyl]anilino]piperidine-1-carboxylate;ethane?
The InChIKey is XMQIGFQPPPYDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2.C2H6/c1-6-22(5)15-16-8-7-9-18(14-16)21-17-10-12-23(13-11-17)19(24)25-20(2,3)4;1-2/h7-9,14,17,21H,6,10-13,15H2,1-5H3;1-2H3.
What are the key properties of tert-butyl 4-[3-[[ethyl(methyl)amino]methyl]anilino]piperidine-1-carboxylate;ethane?
tert-butyl 4-[3-[[ethyl(methyl)amino]methyl]anilino]piperidine-1-carboxylate;ethane has a molecular weight of 377.57 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[ethyl(methyl)amino]methyl]anilino]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 143307618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).