1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-4-ethylpiperazine-2,5-dione

C14H18FN3O2 — CID 79936353

IUPAC1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-4-ethylpiperazine-2,5-dione
SMILESCCN1CC(=O)N(Cc2cc(CN)ccc2F)CC1=O
InChIInChI=1S/C14H18FN3O2/c1-2-17-8-14(20)18(9-13(17)19)7-11-5-10(6-16)3-4-12(11)15/h3-5H,2,6-9,16H2,1H3
InChIKeyUPDQBYMAMCXQTC-UHFFFAOYSA-N
MW279.31 g/mol
LogP0.48
Rot. Bonds4

About 1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-4-ethylpiperazine-2,5-dione

1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-4-ethylpiperazine-2,5-dione (PubChem CID 79936353) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is 1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-4-ethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-4-ethylpiperazine-2,5-dione
PubChem CID79936353
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC Name1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-4-ethylpiperazine-2,5-dione
SMILESCCN1CC(=O)N(Cc2cc(CN)ccc2F)CC1=O
InChIInChI=1S/C14H18FN3O2/c1-2-17-8-14(20)18(9-13(17)19)7-11-5-10(6-16)3-4-12(11)15/h3-5H,2,6-9,16H2,1H3
InChIKeyUPDQBYMAMCXQTC-UHFFFAOYSA-N
XLogP0.48
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-4-ethylpiperazine-2,5-dione?
The IUPAC name of 1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-4-ethylpiperazine-2,5-dione (CID 79936353) is 1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-4-ethylpiperazine-2,5-dione.
What is the SMILES notation for 1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-4-ethylpiperazine-2,5-dione?
The canonical SMILES for 1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-4-ethylpiperazine-2,5-dione is CCN1CC(=O)N(Cc2cc(CN)ccc2F)CC1=O.
What is the InChIKey of 1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-4-ethylpiperazine-2,5-dione?
The InChIKey is UPDQBYMAMCXQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c1-2-17-8-14(20)18(9-13(17)19)7-11-5-10(6-16)3-4-12(11)15/h3-5H,2,6-9,16H2,1H3.
What are the key properties of 1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-4-ethylpiperazine-2,5-dione?
1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-4-ethylpiperazine-2,5-dione has a molecular weight of 279.31 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-4-ethylpiperazine-2,5-dione is sourced from PubChem (CID 79936353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).