(2S)-2-(azepan-1-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide

C17H25FN2O — CID 94697489

IUPAC(2S)-2-(azepan-1-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
SMILESC[C@@H](C(=O)NCCc1ccc(F)cc1)N1CCCCCC1
InChIInChI=1S/C17H25FN2O/c1-14(20-12-4-2-3-5-13-20)17(21)19-11-10-15-6-8-16(18)9-7-15/h6-9,14H,2-5,10-13H2,1H3,(H,19,21)/t14-/m0/s1
InChIKeyKPQDEQNQBXZXMQ-AWEZNQCLSA-N
MW292.40 g/mol
LogP2.75
Rot. Bonds5

About (2S)-2-(azepan-1-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide

(2S)-2-(azepan-1-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide (PubChem CID 94697489) has the molecular formula C17H25FN2O and a molecular weight of 292.40 g/mol. Its IUPAC name is (2S)-2-(azepan-1-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(azepan-1-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
PubChem CID94697489
Molecular FormulaC17H25FN2O
Molecular Weight292.40 g/mol
Exact Mass292.20
IUPAC Name(2S)-2-(azepan-1-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
SMILESC[C@@H](C(=O)NCCc1ccc(F)cc1)N1CCCCCC1
InChIInChI=1S/C17H25FN2O/c1-14(20-12-4-2-3-5-13-20)17(21)19-11-10-15-6-8-16(18)9-7-15/h6-9,14H,2-5,10-13H2,1H3,(H,19,21)/t14-/m0/s1
InChIKeyKPQDEQNQBXZXMQ-AWEZNQCLSA-N
XLogP2.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-N-methylpiperidine-4-carboxamide
CID 42541977
(2R)-N-[2-(4-fluorophenyl)ethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide
CID 51629091
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propanamide
CID 95342273
(2R)-N-[2-(4-fluorophenyl)ethyl]-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propanamide
CID 95342275
(2R)-N-[2-(4-fluorophenyl)ethyl]-2-(4-phenylpiperazin-1-yl)propanamide
CID 8688217
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide
CID 92762958
2-(4-benzoylpiperidin-1-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 55504232
(2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958923
2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 55841512
N-[2-(4-fluorophenyl)ethyl]-2-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]propanamide
CID 55565482
2-(4-amino-3,3-dimethylpiperidin-1-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide;hydrochloride
CID 120775076
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 78754849

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azepan-1-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-(azepan-1-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide (CID 94697489) is (2S)-2-(azepan-1-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-(azepan-1-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-(azepan-1-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide is C[C@@H](C(=O)NCCc1ccc(F)cc1)N1CCCCCC1.
What is the InChIKey of (2S)-2-(azepan-1-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide?
The InChIKey is KPQDEQNQBXZXMQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25FN2O/c1-14(20-12-4-2-3-5-13-20)17(21)19-11-10-15-6-8-16(18)9-7-15/h6-9,14H,2-5,10-13H2,1H3,(H,19,21)/t14-/m0/s1.
What are the key properties of (2S)-2-(azepan-1-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide?
(2S)-2-(azepan-1-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide has a molecular weight of 292.40 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azepan-1-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide is sourced from PubChem (CID 94697489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).