(2S)-N-ethyl-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide

C23H30FN3O2 — CID 8971994

IUPAC(2S)-N-ethyl-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide
SMILESCCN(C(=O)[C@H](C)N1CCN(Cc2cc(F)ccc2OC)CC1)c1ccccc1
InChIInChI=1S/C23H30FN3O2/c1-4-27(21-8-6-5-7-9-21)23(28)18(2)26-14-12-25(13-15-26)17-19-16-20(24)10-11-22(19)29-3/h5-11,16,18H,4,12-15,17H2,1-3H3/t18-/m0/s1
InChIKeyNRCCLADZZAKFDS-SFHVURJKSA-N
MW399.51 g/mol
LogP3.39
Rot. Bonds7

About (2S)-N-ethyl-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide

(2S)-N-ethyl-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide (PubChem CID 8971994) has the molecular formula C23H30FN3O2 and a molecular weight of 399.51 g/mol. Its IUPAC name is (2S)-N-ethyl-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-ethyl-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide
PubChem CID8971994
Molecular FormulaC23H30FN3O2
Molecular Weight399.51 g/mol
Exact Mass399.23
IUPAC Name(2S)-N-ethyl-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide
SMILESCCN(C(=O)[C@H](C)N1CCN(Cc2cc(F)ccc2OC)CC1)c1ccccc1
InChIInChI=1S/C23H30FN3O2/c1-4-27(21-8-6-5-7-9-21)23(28)18(2)26-14-12-25(13-15-26)17-19-16-20(24)10-11-22(19)29-3/h5-11,16,18H,4,12-15,17H2,1-3H3/t18-/m0/s1
InChIKeyNRCCLADZZAKFDS-SFHVURJKSA-N
XLogP3.39
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-2-(5-fluoro-2-methoxyphenyl)-N-phenylacetamide
CID 110767193
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 112771065
(2S)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N,N-dimethylpropanamide
CID 8997651
1-[(2S)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propanoyl]imidazolidin-2-one
CID 8972493
1-[(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propanoyl]imidazolidin-2-one
CID 8972500
N-[(2S)-butan-2-yl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9436232
(2S)-N-(2-chloro-4-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 9436296
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 8749879
(2S)-N-ethyl-2-(4-hydroxypiperidin-1-yl)-N-phenylpropanamide
CID 94333132
4-ethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 63126703
2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 62311881
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 119833164

Frequently Asked Questions

What is the IUPAC name of (2S)-N-ethyl-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide?
The IUPAC name of (2S)-N-ethyl-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide (CID 8971994) is (2S)-N-ethyl-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide.
What is the SMILES notation for (2S)-N-ethyl-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide?
The canonical SMILES for (2S)-N-ethyl-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide is CCN(C(=O)[C@H](C)N1CCN(Cc2cc(F)ccc2OC)CC1)c1ccccc1.
What is the InChIKey of (2S)-N-ethyl-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide?
The InChIKey is NRCCLADZZAKFDS-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30FN3O2/c1-4-27(21-8-6-5-7-9-21)23(28)18(2)26-14-12-25(13-15-26)17-19-16-20(24)10-11-22(19)29-3/h5-11,16,18H,4,12-15,17H2,1-3H3/t18-/m0/s1.
What are the key properties of (2S)-N-ethyl-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide?
(2S)-N-ethyl-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide has a molecular weight of 399.51 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-ethyl-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide is sourced from PubChem (CID 8971994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).