benzyl 4-[4-(2-aminoethyl)-2,6-difluorophenyl]piperazine-1-carboxylate

C20H23F2N3O2 — CID 164518048

IUPACbenzyl 4-[4-(2-aminoethyl)-2,6-difluorophenyl]piperazine-1-carboxylate
SMILESNCCc1cc(F)c(N2CCN(C(=O)OCc3ccccc3)CC2)c(F)c1
InChIInChI=1S/C20H23F2N3O2/c21-17-12-16(6-7-23)13-18(22)19(17)24-8-10-25(11-9-24)20(26)27-14-15-4-2-1-3-5-15/h1-5,12-13H,6-11,14,23H2
InChIKeyUPFRMNJRWPVCLO-UHFFFAOYSA-N
MW375.42 g/mol
LogP2.92
Rot. Bonds5

About benzyl 4-[4-(2-aminoethyl)-2,6-difluorophenyl]piperazine-1-carboxylate

benzyl 4-[4-(2-aminoethyl)-2,6-difluorophenyl]piperazine-1-carboxylate (PubChem CID 164518048) has the molecular formula C20H23F2N3O2 and a molecular weight of 375.42 g/mol. Its IUPAC name is benzyl 4-[4-(2-aminoethyl)-2,6-difluorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-(2-aminoethyl)-2,6-difluorophenyl]piperazine-1-carboxylate
PubChem CID164518048
Molecular FormulaC20H23F2N3O2
Molecular Weight375.42 g/mol
Exact Mass375.18
IUPAC Namebenzyl 4-[4-(2-aminoethyl)-2,6-difluorophenyl]piperazine-1-carboxylate
SMILESNCCc1cc(F)c(N2CCN(C(=O)OCc3ccccc3)CC2)c(F)c1
InChIInChI=1S/C20H23F2N3O2/c21-17-12-16(6-7-23)13-18(22)19(17)24-8-10-25(11-9-24)20(26)27-14-15-4-2-1-3-5-15/h1-5,12-13H,6-11,14,23H2
InChIKeyUPFRMNJRWPVCLO-UHFFFAOYSA-N
XLogP2.92
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate
CID 24938727
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-[2,6-difluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 91599707
benzyl 4-[4-(2-aminoethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 164518045
benzyl 4-[2,5-difluoro-4-(3-hydroxypropyl)phenyl]piperazine-1-carboxylate
CID 70652624
benzyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 19034142
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(2-aminophenyl)piperazine-1-carboxylate
CID 118318710
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 1,3-thiazolidine-3-carboxylate
CID 139958620

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(2-aminoethyl)-2,6-difluorophenyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[4-(2-aminoethyl)-2,6-difluorophenyl]piperazine-1-carboxylate (CID 164518048) is benzyl 4-[4-(2-aminoethyl)-2,6-difluorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-(2-aminoethyl)-2,6-difluorophenyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-(2-aminoethyl)-2,6-difluorophenyl]piperazine-1-carboxylate is NCCc1cc(F)c(N2CCN(C(=O)OCc3ccccc3)CC2)c(F)c1.
What is the InChIKey of benzyl 4-[4-(2-aminoethyl)-2,6-difluorophenyl]piperazine-1-carboxylate?
The InChIKey is UPFRMNJRWPVCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O2/c21-17-12-16(6-7-23)13-18(22)19(17)24-8-10-25(11-9-24)20(26)27-14-15-4-2-1-3-5-15/h1-5,12-13H,6-11,14,23H2.
What are the key properties of benzyl 4-[4-(2-aminoethyl)-2,6-difluorophenyl]piperazine-1-carboxylate?
benzyl 4-[4-(2-aminoethyl)-2,6-difluorophenyl]piperazine-1-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(2-aminoethyl)-2,6-difluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 164518048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).