2-[4-[(3-chloro-2-hydroxypropyl)amino]-2,6-dimethylphenoxy]-1-morpholin-4-ylethanone

C17H25ClN2O4 — CID 168639205

IUPAC2-[4-[(3-chloro-2-hydroxypropyl)amino]-2,6-dimethylphenoxy]-1-morpholin-4-ylethanone
SMILESCc1cc(NCC(O)CCl)cc(C)c1OCC(=O)N1CCOCC1
InChIInChI=1S/C17H25ClN2O4/c1-12-7-14(19-10-15(21)9-18)8-13(2)17(12)24-11-16(22)20-3-5-23-6-4-20/h7-8,15,19,21H,3-6,9-11H2,1-2H3
InChIKeySAGDKIJKNRFGCJ-UHFFFAOYSA-N
MW356.85 g/mol
LogP1.55
Rot. Bonds7

About 2-[4-[(3-chloro-2-hydroxypropyl)amino]-2,6-dimethylphenoxy]-1-morpholin-4-ylethanone

2-[4-[(3-chloro-2-hydroxypropyl)amino]-2,6-dimethylphenoxy]-1-morpholin-4-ylethanone (PubChem CID 168639205) has the molecular formula C17H25ClN2O4 and a molecular weight of 356.85 g/mol. Its IUPAC name is 2-[4-[(3-chloro-2-hydroxypropyl)amino]-2,6-dimethylphenoxy]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[(3-chloro-2-hydroxypropyl)amino]-2,6-dimethylphenoxy]-1-morpholin-4-ylethanone
PubChem CID168639205
Molecular FormulaC17H25ClN2O4
Molecular Weight356.85 g/mol
Exact Mass356.15
IUPAC Name2-[4-[(3-chloro-2-hydroxypropyl)amino]-2,6-dimethylphenoxy]-1-morpholin-4-ylethanone
SMILESCc1cc(NCC(O)CCl)cc(C)c1OCC(=O)N1CCOCC1
InChIInChI=1S/C17H25ClN2O4/c1-12-7-14(19-10-15(21)9-18)8-13(2)17(12)24-11-16(22)20-3-5-23-6-4-20/h7-8,15,19,21H,3-6,9-11H2,1-2H3
InChIKeySAGDKIJKNRFGCJ-UHFFFAOYSA-N
XLogP1.55
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxyphenoxy]-1-morpholin-4-ylethanone
CID 168639306
3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 28932844
N-[3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]thiophene-2-sulfonamide
CID 5304520
2-(4-bromo-3,5-dimethylanilino)-1-morpholin-4-ylethanone
CID 103579710
2-(2,4,6-trimethylphenoxy)-1-[4-[2-(2,4,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 1281511
2-[2-methyl-6-(methylaminomethyl)phenoxy]-1-morpholin-4-ylethanone
CID 115952262
2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-1-morpholin-4-ylethanone
CID 78931421
2-[4-chloro-2-(1-hydroxyethyl)phenoxy]-1-morpholin-4-ylethanone
CID 62074602
2-[2-(ethylaminomethyl)-6-methylphenoxy]-1-morpholin-4-ylethanone
CID 115952712
2-(4-methylphenoxy)-1-morpholin-4-ylethanone
CID 674914
2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]-1-morpholin-4-ylethanone
CID 107720138
2-(2,6-dimethyl-4-pyrrolidin-1-ylphenoxy)-1-pyrrolidin-1-ylethanone
CID 168515037

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chloro-2-hydroxypropyl)amino]-2,6-dimethylphenoxy]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[(3-chloro-2-hydroxypropyl)amino]-2,6-dimethylphenoxy]-1-morpholin-4-ylethanone (CID 168639205) is 2-[4-[(3-chloro-2-hydroxypropyl)amino]-2,6-dimethylphenoxy]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[(3-chloro-2-hydroxypropyl)amino]-2,6-dimethylphenoxy]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[(3-chloro-2-hydroxypropyl)amino]-2,6-dimethylphenoxy]-1-morpholin-4-ylethanone is Cc1cc(NCC(O)CCl)cc(C)c1OCC(=O)N1CCOCC1.
What is the InChIKey of 2-[4-[(3-chloro-2-hydroxypropyl)amino]-2,6-dimethylphenoxy]-1-morpholin-4-ylethanone?
The InChIKey is SAGDKIJKNRFGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O4/c1-12-7-14(19-10-15(21)9-18)8-13(2)17(12)24-11-16(22)20-3-5-23-6-4-20/h7-8,15,19,21H,3-6,9-11H2,1-2H3.
What are the key properties of 2-[4-[(3-chloro-2-hydroxypropyl)amino]-2,6-dimethylphenoxy]-1-morpholin-4-ylethanone?
2-[4-[(3-chloro-2-hydroxypropyl)amino]-2,6-dimethylphenoxy]-1-morpholin-4-ylethanone has a molecular weight of 356.85 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chloro-2-hydroxypropyl)amino]-2,6-dimethylphenoxy]-1-morpholin-4-ylethanone is sourced from PubChem (CID 168639205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).