2-[4-[2-[2-(4-fluorophenoxy)ethyl-propan-2-ylamino]ethyl]piperazin-1-yl]acetic acid

C19H30FN3O3 — CID 20737976

IUPAC2-[4-[2-[2-(4-fluorophenoxy)ethyl-propan-2-ylamino]ethyl]piperazin-1-yl]acetic acid
SMILESCC(C)N(CCOc1ccc(F)cc1)CCN1CCN(CC(=O)O)CC1
InChIInChI=1S/C19H30FN3O3/c1-16(2)23(13-14-26-18-5-3-17(20)4-6-18)12-11-21-7-9-22(10-8-21)15-19(24)25/h3-6,16H,7-15H2,1-2H3,(H,24,25)
InChIKeyIWRAHNGODWCXPE-UHFFFAOYSA-N
MW367.47 g/mol
LogP1.62
Rot. Bonds10

About 2-[4-[2-[2-(4-fluorophenoxy)ethyl-propan-2-ylamino]ethyl]piperazin-1-yl]acetic acid

2-[4-[2-[2-(4-fluorophenoxy)ethyl-propan-2-ylamino]ethyl]piperazin-1-yl]acetic acid (PubChem CID 20737976) has the molecular formula C19H30FN3O3 and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-[4-[2-[2-(4-fluorophenoxy)ethyl-propan-2-ylamino]ethyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[2-(4-fluorophenoxy)ethyl-propan-2-ylamino]ethyl]piperazin-1-yl]acetic acid
PubChem CID20737976
Molecular FormulaC19H30FN3O3
Molecular Weight367.47 g/mol
Exact Mass367.23
IUPAC Name2-[4-[2-[2-(4-fluorophenoxy)ethyl-propan-2-ylamino]ethyl]piperazin-1-yl]acetic acid
SMILESCC(C)N(CCOc1ccc(F)cc1)CCN1CCN(CC(=O)O)CC1
InChIInChI=1S/C19H30FN3O3/c1-16(2)23(13-14-26-18-5-3-17(20)4-6-18)12-11-21-7-9-22(10-8-21)15-19(24)25/h3-6,16H,7-15H2,1-2H3,(H,24,25)
InChIKeyIWRAHNGODWCXPE-UHFFFAOYSA-N
XLogP1.62
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(4-fluorophenoxy)ethyl-propan-2-ylamino]ethyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[2-(4-fluorophenoxy)ethyl-propan-2-ylamino]ethyl]piperazin-1-yl]acetic acid (CID 20737976) is 2-[4-[2-[2-(4-fluorophenoxy)ethyl-propan-2-ylamino]ethyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[2-(4-fluorophenoxy)ethyl-propan-2-ylamino]ethyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[2-(4-fluorophenoxy)ethyl-propan-2-ylamino]ethyl]piperazin-1-yl]acetic acid is CC(C)N(CCOc1ccc(F)cc1)CCN1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[2-[2-(4-fluorophenoxy)ethyl-propan-2-ylamino]ethyl]piperazin-1-yl]acetic acid?
The InChIKey is IWRAHNGODWCXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN3O3/c1-16(2)23(13-14-26-18-5-3-17(20)4-6-18)12-11-21-7-9-22(10-8-21)15-19(24)25/h3-6,16H,7-15H2,1-2H3,(H,24,25).
What are the key properties of 2-[4-[2-[2-(4-fluorophenoxy)ethyl-propan-2-ylamino]ethyl]piperazin-1-yl]acetic acid?
2-[4-[2-[2-(4-fluorophenoxy)ethyl-propan-2-ylamino]ethyl]piperazin-1-yl]acetic acid has a molecular weight of 367.47 g/mol, XLogP of 1.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(4-fluorophenoxy)ethyl-propan-2-ylamino]ethyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 20737976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).