(2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide

C17H19ClFN3O2 — CID 124753177

IUPAC(2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide
SMILESCc1cnccc1NCCNC(=O)[C@H](C)Oc1ccc(F)cc1Cl
InChIInChI=1S/C17H19ClFN3O2/c1-11-10-20-6-5-15(11)21-7-8-22-17(23)12(2)24-16-4-3-13(19)9-14(16)18/h3-6,9-10,12H,7-8H2,1-2H3,(H,20,21)(H,22,23)/t12-/m0/s1
InChIKeyLKUJWXHJBQGYSQ-LBPRGKRZSA-N
MW351.81 g/mol
LogP3.18
Rot. Bonds7

About (2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide

(2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide (PubChem CID 124753177) has the molecular formula C17H19ClFN3O2 and a molecular weight of 351.81 g/mol. Its IUPAC name is (2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide
PubChem CID124753177
Molecular FormulaC17H19ClFN3O2
Molecular Weight351.81 g/mol
Exact Mass351.11
IUPAC Name(2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide
SMILESCc1cnccc1NCCNC(=O)[C@H](C)Oc1ccc(F)cc1Cl
InChIInChI=1S/C17H19ClFN3O2/c1-11-10-20-6-5-15(11)21-7-8-22-17(23)12(2)24-16-4-3-13(19)9-14(16)18/h3-6,9-10,12H,7-8H2,1-2H3,(H,20,21)(H,22,23)/t12-/m0/s1
InChIKeyLKUJWXHJBQGYSQ-LBPRGKRZSA-N
XLogP3.18
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-4-fluorophenoxy)-N-[2-(methylamino)ethyl]propanamide
CID 119504495
(2S)-2-ethoxy-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide
CID 126448162
2-(2-chloro-4-fluorophenoxy)-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119434380
6-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hexanoic acid
CID 119220168
N-[(2-chloro-4-fluorophenyl)methyl]-N'-(3-methyl-4-pyridinyl)ethane-1,2-diamine
CID 68761252
(2S)-2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide
CID 95625436
2-(2-chloro-4-fluorophenoxy)-N-[2-(methylamino)propyl]propanamide;hydrochloride
CID 120826698
2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]acetamide
CID 72886848
2-(4-chlorophenyl)-2-hydroxy-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]acetamide
CID 131945076
(2S)-2-(2-chloro-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 97064313
2-(2-chloro-4-fluorophenoxy)-N-(thiophen-2-ylmethyl)propanamide
CID 86909514
(2R)-2-(2-chloro-4-fluorophenoxy)-N-[2-[(2S)-oxolan-2-yl]ethyl]propanamide
CID 96533309

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide?
The IUPAC name of (2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide (CID 124753177) is (2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide.
What is the SMILES notation for (2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide?
The canonical SMILES for (2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide is Cc1cnccc1NCCNC(=O)[C@H](C)Oc1ccc(F)cc1Cl.
What is the InChIKey of (2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide?
The InChIKey is LKUJWXHJBQGYSQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19ClFN3O2/c1-11-10-20-6-5-15(11)21-7-8-22-17(23)12(2)24-16-4-3-13(19)9-14(16)18/h3-6,9-10,12H,7-8H2,1-2H3,(H,20,21)(H,22,23)/t12-/m0/s1.
What are the key properties of (2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide?
(2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide has a molecular weight of 351.81 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide is sourced from PubChem (CID 124753177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).