(1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[[(2S,5R)-5-methyloxolan-2-yl]methyl]ethanamine

C20H32FN3O — CID 100909588

IUPAC(1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[[(2S,5R)-5-methyloxolan-2-yl]methyl]ethanamine
SMILESCCN1CCN(c2ccc(F)cc2[C@H](C)NC[C@@H]2CC[C@@H](C)O2)CC1
InChIInChI=1S/C20H32FN3O/c1-4-23-9-11-24(12-10-23)20-8-6-17(21)13-19(20)16(3)22-14-18-7-5-15(2)25-18/h6,8,13,15-16,18,22H,4-5,7,9-12,14H2,1-3H3/t15-,16+,18+/m1/s1
InChIKeyNCISLTXGLIKPMC-RYRKJORJSA-N
MW349.49 g/mol
LogP3.19
Rot. Bonds6

About (1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[[(2S,5R)-5-methyloxolan-2-yl]methyl]ethanamine

(1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[[(2S,5R)-5-methyloxolan-2-yl]methyl]ethanamine (PubChem CID 100909588) has the molecular formula C20H32FN3O and a molecular weight of 349.49 g/mol. Its IUPAC name is (1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[[(2S,5R)-5-methyloxolan-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[[(2S,5R)-5-methyloxolan-2-yl]methyl]ethanamine
PubChem CID100909588
Molecular FormulaC20H32FN3O
Molecular Weight349.49 g/mol
Exact Mass349.25
IUPAC Name(1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[[(2S,5R)-5-methyloxolan-2-yl]methyl]ethanamine
SMILESCCN1CCN(c2ccc(F)cc2[C@H](C)NC[C@@H]2CC[C@@H](C)O2)CC1
InChIInChI=1S/C20H32FN3O/c1-4-23-9-11-24(12-10-23)20-8-6-17(21)13-19(20)16(3)22-14-18-7-5-15(2)25-18/h6,8,13,15-16,18,22H,4-5,7,9-12,14H2,1-3H3/t15-,16+,18+/m1/s1
InChIKeyNCISLTXGLIKPMC-RYRKJORJSA-N
XLogP3.19
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.49
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[[(2S,5R)-5-methyloxolan-2-yl]methyl]ethanamine?
The IUPAC name of (1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[[(2S,5R)-5-methyloxolan-2-yl]methyl]ethanamine (CID 100909588) is (1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[[(2S,5R)-5-methyloxolan-2-yl]methyl]ethanamine.
What is the SMILES notation for (1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[[(2S,5R)-5-methyloxolan-2-yl]methyl]ethanamine?
The canonical SMILES for (1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[[(2S,5R)-5-methyloxolan-2-yl]methyl]ethanamine is CCN1CCN(c2ccc(F)cc2[C@H](C)NC[C@@H]2CC[C@@H](C)O2)CC1.
What is the InChIKey of (1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[[(2S,5R)-5-methyloxolan-2-yl]methyl]ethanamine?
The InChIKey is NCISLTXGLIKPMC-RYRKJORJSA-N. The full InChI is InChI=1S/C20H32FN3O/c1-4-23-9-11-24(12-10-23)20-8-6-17(21)13-19(20)16(3)22-14-18-7-5-15(2)25-18/h6,8,13,15-16,18,22H,4-5,7,9-12,14H2,1-3H3/t15-,16+,18+/m1/s1.
What are the key properties of (1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[[(2S,5R)-5-methyloxolan-2-yl]methyl]ethanamine?
(1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[[(2S,5R)-5-methyloxolan-2-yl]methyl]ethanamine has a molecular weight of 349.49 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[[(2S,5R)-5-methyloxolan-2-yl]methyl]ethanamine is sourced from PubChem (CID 100909588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).