tert-butyl 3-[4-[1-(2-aminoethylamino)ethenyl]phenyl]piperidine-1-carboxylate

C20H31N3O2 — CID 89101832

IUPACtert-butyl 3-[4-[1-(2-aminoethylamino)ethenyl]phenyl]piperidine-1-carboxylate
SMILESC=C(NCCN)c1ccc(C2CCCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C20H31N3O2/c1-15(22-12-11-21)16-7-9-17(10-8-16)18-6-5-13-23(14-18)19(24)25-20(2,3)4/h7-10,18,22H,1,5-6,11-14,21H2,2-4H3
InChIKeySQFXYPGKDCKMGM-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.32
Rot. Bonds5

About tert-butyl 3-[4-[1-(2-aminoethylamino)ethenyl]phenyl]piperidine-1-carboxylate

tert-butyl 3-[4-[1-(2-aminoethylamino)ethenyl]phenyl]piperidine-1-carboxylate (PubChem CID 89101832) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is tert-butyl 3-[4-[1-(2-aminoethylamino)ethenyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[1-(2-aminoethylamino)ethenyl]phenyl]piperidine-1-carboxylate
PubChem CID89101832
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Nametert-butyl 3-[4-[1-(2-aminoethylamino)ethenyl]phenyl]piperidine-1-carboxylate
SMILESC=C(NCCN)c1ccc(C2CCCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C20H31N3O2/c1-15(22-12-11-21)16-7-9-17(10-8-16)18-6-5-13-23(14-18)19(24)25-20(2,3)4/h7-10,18,22H,1,5-6,11-14,21H2,2-4H3
InChIKeySQFXYPGKDCKMGM-UHFFFAOYSA-N
XLogP3.32
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[1-(2-aminoethylamino)ethenyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[1-(2-aminoethylamino)ethenyl]phenyl]piperidine-1-carboxylate (CID 89101832) is tert-butyl 3-[4-[1-(2-aminoethylamino)ethenyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[1-(2-aminoethylamino)ethenyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[1-(2-aminoethylamino)ethenyl]phenyl]piperidine-1-carboxylate is C=C(NCCN)c1ccc(C2CCCN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-[4-[1-(2-aminoethylamino)ethenyl]phenyl]piperidine-1-carboxylate?
The InChIKey is SQFXYPGKDCKMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-15(22-12-11-21)16-7-9-17(10-8-16)18-6-5-13-23(14-18)19(24)25-20(2,3)4/h7-10,18,22H,1,5-6,11-14,21H2,2-4H3.
What are the key properties of tert-butyl 3-[4-[1-(2-aminoethylamino)ethenyl]phenyl]piperidine-1-carboxylate?
tert-butyl 3-[4-[1-(2-aminoethylamino)ethenyl]phenyl]piperidine-1-carboxylate has a molecular weight of 345.49 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[1-(2-aminoethylamino)ethenyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 89101832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).