5-[4-(2-aminoethyl)phenoxy]-N-(1,4-dioxan-2-ylmethyl)-2-fluorobenzamide

C20H23FN2O4 — CID 171911804

IUPAC5-[4-(2-aminoethyl)phenoxy]-N-(1,4-dioxan-2-ylmethyl)-2-fluorobenzamide
SMILESNCCc1ccc(Oc2ccc(F)c(C(=O)NCC3COCCO3)c2)cc1
InChIInChI=1S/C20H23FN2O4/c21-19-6-5-16(27-15-3-1-14(2-4-15)7-8-22)11-18(19)20(24)23-12-17-13-25-9-10-26-17/h1-6,11,17H,7-10,12-13,22H2,(H,23,24)
InChIKeyQQUUBIZMKVUUHW-UHFFFAOYSA-N
MW374.41 g/mol
LogP2.26
Rot. Bonds7

About 5-[4-(2-aminoethyl)phenoxy]-N-(1,4-dioxan-2-ylmethyl)-2-fluorobenzamide

5-[4-(2-aminoethyl)phenoxy]-N-(1,4-dioxan-2-ylmethyl)-2-fluorobenzamide (PubChem CID 171911804) has the molecular formula C20H23FN2O4 and a molecular weight of 374.41 g/mol. Its IUPAC name is 5-[4-(2-aminoethyl)phenoxy]-N-(1,4-dioxan-2-ylmethyl)-2-fluorobenzamide.

Molecular Properties

Compound Name5-[4-(2-aminoethyl)phenoxy]-N-(1,4-dioxan-2-ylmethyl)-2-fluorobenzamide
PubChem CID171911804
Molecular FormulaC20H23FN2O4
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Name5-[4-(2-aminoethyl)phenoxy]-N-(1,4-dioxan-2-ylmethyl)-2-fluorobenzamide
SMILESNCCc1ccc(Oc2ccc(F)c(C(=O)NCC3COCCO3)c2)cc1
InChIInChI=1S/C20H23FN2O4/c21-19-6-5-16(27-15-3-1-14(2-4-15)7-8-22)11-18(19)20(24)23-12-17-13-25-9-10-26-17/h1-6,11,17H,7-10,12-13,22H2,(H,23,24)
InChIKeyQQUUBIZMKVUUHW-UHFFFAOYSA-N
XLogP2.26
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-aminoethyl)phenoxy]-N-(1,4-dioxan-2-ylmethyl)-2-fluorobenzamide?
The IUPAC name of 5-[4-(2-aminoethyl)phenoxy]-N-(1,4-dioxan-2-ylmethyl)-2-fluorobenzamide (CID 171911804) is 5-[4-(2-aminoethyl)phenoxy]-N-(1,4-dioxan-2-ylmethyl)-2-fluorobenzamide.
What is the SMILES notation for 5-[4-(2-aminoethyl)phenoxy]-N-(1,4-dioxan-2-ylmethyl)-2-fluorobenzamide?
The canonical SMILES for 5-[4-(2-aminoethyl)phenoxy]-N-(1,4-dioxan-2-ylmethyl)-2-fluorobenzamide is NCCc1ccc(Oc2ccc(F)c(C(=O)NCC3COCCO3)c2)cc1.
What is the InChIKey of 5-[4-(2-aminoethyl)phenoxy]-N-(1,4-dioxan-2-ylmethyl)-2-fluorobenzamide?
The InChIKey is QQUUBIZMKVUUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4/c21-19-6-5-16(27-15-3-1-14(2-4-15)7-8-22)11-18(19)20(24)23-12-17-13-25-9-10-26-17/h1-6,11,17H,7-10,12-13,22H2,(H,23,24).
What are the key properties of 5-[4-(2-aminoethyl)phenoxy]-N-(1,4-dioxan-2-ylmethyl)-2-fluorobenzamide?
5-[4-(2-aminoethyl)phenoxy]-N-(1,4-dioxan-2-ylmethyl)-2-fluorobenzamide has a molecular weight of 374.41 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-aminoethyl)phenoxy]-N-(1,4-dioxan-2-ylmethyl)-2-fluorobenzamide is sourced from PubChem (CID 171911804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).