2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(2-methoxyethyl)acetamide

C13H18ClNO4 — CID 78931610

IUPAC2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)COc1ccc(Cl)cc1[C@H](C)O
InChIInChI=1S/C13H18ClNO4/c1-9(16)11-7-10(14)3-4-12(11)19-8-13(17)15-5-6-18-2/h3-4,7,9,16H,5-6,8H2,1-2H3,(H,15,17)/t9-/m0/s1
InChIKeyNKIGIVZUHSFRPH-VIFPVBQESA-N
MW287.74 g/mol
LogP1.53
Rot. Bonds7

About 2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(2-methoxyethyl)acetamide

2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(2-methoxyethyl)acetamide (PubChem CID 78931610) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is 2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(2-methoxyethyl)acetamide
PubChem CID78931610
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)COc1ccc(Cl)cc1[C@H](C)O
InChIInChI=1S/C13H18ClNO4/c1-9(16)11-7-10(14)3-4-12(11)19-8-13(17)15-5-6-18-2/h3-4,7,9,16H,5-6,8H2,1-2H3,(H,15,17)/t9-/m0/s1
InChIKeyNKIGIVZUHSFRPH-VIFPVBQESA-N
XLogP1.53
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 51.53
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-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]-N-(2-methoxyethyl)acetamide
CID 62072700
2-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]-N-(2-methoxyethyl)acetamide
CID 78933862
2-(4-chloro-2-methylphenoxy)-N-(2-methoxyethyl)acetamide
CID 2276597
2-[2-(2-aminopropyl)-4-chlorophenoxy]-N-(2-methoxyethyl)acetamide
CID 61485901
2-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]-N-(2-methoxyethyl)acetamide
CID 78931398
2-[4-(1-hydroxyethyl)-2-methoxyphenoxy]-N-(2-methoxyethyl)acetamide
CID 60728745
2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]-N-pentan-3-ylacetamide
CID 63364503
(1S)-1-[5-chloro-2-(4-methoxybutoxy)phenyl]ethanol
CID 104648019
(1S)-1-[5-chloro-2-(3-methoxypropoxy)phenyl]ethanol
CID 78931460
2-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]-N-(2-methoxyethyl)acetamide
CID 78936347
2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-propylacetamide
CID 63365818
3-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]-N-ethylpropanamide
CID 78931458

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(2-methoxyethyl)acetamide (CID 78931610) is 2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(2-methoxyethyl)acetamide is COCCNC(=O)COc1ccc(Cl)cc1[C@H](C)O.
What is the InChIKey of 2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(2-methoxyethyl)acetamide?
The InChIKey is NKIGIVZUHSFRPH-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18ClNO4/c1-9(16)11-7-10(14)3-4-12(11)19-8-13(17)15-5-6-18-2/h3-4,7,9,16H,5-6,8H2,1-2H3,(H,15,17)/t9-/m0/s1.
What are the key properties of 2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(2-methoxyethyl)acetamide?
2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(2-methoxyethyl)acetamide has a molecular weight of 287.74 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 78931610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).