(2S)-2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide

C16H19ClFN3O2 — CID 95625436

IUPAC(2S)-2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide
SMILESCc1nccn1CCCNC(=O)[C@H](C)Oc1ccc(F)cc1Cl
InChIInChI=1S/C16H19ClFN3O2/c1-11(23-15-5-4-13(18)10-14(15)17)16(22)20-6-3-8-21-9-7-19-12(21)2/h4-5,7,9-11H,3,6,8H2,1-2H3,(H,20,22)/t11-/m0/s1
InChIKeyACAOBHODAMCAIV-NSHDSACASA-N
MW339.80 g/mol
LogP2.96
Rot. Bonds7

About (2S)-2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide

(2S)-2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide (PubChem CID 95625436) has the molecular formula C16H19ClFN3O2 and a molecular weight of 339.80 g/mol. Its IUPAC name is (2S)-2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide
PubChem CID95625436
Molecular FormulaC16H19ClFN3O2
Molecular Weight339.80 g/mol
Exact Mass339.11
IUPAC Name(2S)-2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide
SMILESCc1nccn1CCCNC(=O)[C@H](C)Oc1ccc(F)cc1Cl
InChIInChI=1S/C16H19ClFN3O2/c1-11(23-15-5-4-13(18)10-14(15)17)16(22)20-6-3-8-21-9-7-19-12(21)2/h4-5,7,9-11H,3,6,8H2,1-2H3,(H,20,22)/t11-/m0/s1
InChIKeyACAOBHODAMCAIV-NSHDSACASA-N
XLogP2.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 52.96
H-Bond Donors ≤ 51
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-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119434380
6-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hexanoic acid
CID 119220168
2-(2,4-dichlorophenoxy)-N-[2-methyl-3-(2-methylimidazol-1-yl)propyl]propanamide
CID 60559289
2-(2-chloro-4-fluorophenoxy)-N-[2-(methylamino)ethyl]propanamide
CID 119504495
(2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide
CID 124753177
(2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 96534449
2-(2-chloro-4-fluorophenoxy)-N-[2-(methylamino)propyl]propanamide;hydrochloride
CID 120826698
(2S)-2-(2-chloro-4-fluorophenoxy)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propanamide
CID 97262521
(2S)-2-(2-chloro-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 97064313
N-butyl-2-(2-chloro-4-sulfamoylphenoxy)propanamide
CID 82913977
(2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide
CID 96533534
2-(2-chloro-4-fluorophenoxy)-N-(thiophen-2-ylmethyl)propanamide
CID 86909514

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide?
The IUPAC name of (2S)-2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide (CID 95625436) is (2S)-2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide.
What is the SMILES notation for (2S)-2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide?
The canonical SMILES for (2S)-2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide is Cc1nccn1CCCNC(=O)[C@H](C)Oc1ccc(F)cc1Cl.
What is the InChIKey of (2S)-2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide?
The InChIKey is ACAOBHODAMCAIV-NSHDSACASA-N. The full InChI is InChI=1S/C16H19ClFN3O2/c1-11(23-15-5-4-13(18)10-14(15)17)16(22)20-6-3-8-21-9-7-19-12(21)2/h4-5,7,9-11H,3,6,8H2,1-2H3,(H,20,22)/t11-/m0/s1.
What are the key properties of (2S)-2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide?
(2S)-2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide has a molecular weight of 339.80 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide is sourced from PubChem (CID 95625436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).