1-[4-[(2S)-3-(5-chloro-2-methylanilino)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone

C19H22ClNO4 — CID 8741288

IUPAC1-[4-[(2S)-3-(5-chloro-2-methylanilino)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OC[C@@H](O)CNc1cc(Cl)ccc1C
InChIInChI=1S/C19H22ClNO4/c1-12-4-6-15(20)9-17(12)21-10-16(23)11-25-18-7-5-14(13(2)22)8-19(18)24-3/h4-9,16,21,23H,10-11H2,1-3H3/t16-/m0/s1
InChIKeySPBHKAMUFWBTTH-INIZCTEOSA-N
MW363.84 g/mol
LogP3.71
Rot. Bonds8

About 1-[4-[(2S)-3-(5-chloro-2-methylanilino)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone

1-[4-[(2S)-3-(5-chloro-2-methylanilino)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone (PubChem CID 8741288) has the molecular formula C19H22ClNO4 and a molecular weight of 363.84 g/mol. Its IUPAC name is 1-[4-[(2S)-3-(5-chloro-2-methylanilino)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2S)-3-(5-chloro-2-methylanilino)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
PubChem CID8741288
Molecular FormulaC19H22ClNO4
Molecular Weight363.84 g/mol
Exact Mass363.12
IUPAC Name1-[4-[(2S)-3-(5-chloro-2-methylanilino)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OC[C@@H](O)CNc1cc(Cl)ccc1C
InChIInChI=1S/C19H22ClNO4/c1-12-4-6-15(20)9-17(12)21-10-16(23)11-25-18-7-5-14(13(2)22)8-19(18)24-3/h4-9,16,21,23H,10-11H2,1-3H3/t16-/m0/s1
InChIKeySPBHKAMUFWBTTH-INIZCTEOSA-N
XLogP3.71
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.84
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-chloro-2-methylanilino)-3-(2-methylphenoxy)propan-2-ol
CID 60903378
1-(5-chloro-2-methylanilino)-3-(2-fluorophenoxy)propan-2-ol
CID 60903073
1-(5-chloro-2-methoxyanilino)-3-(2-methoxyethoxy)propan-2-ol
CID 106989141
2-(5-acetyl-2-methoxyphenyl)-N-(5-chloro-2-methylphenyl)acetamide
CID 30843617
1-[4-(2,3-dihydroxypropylamino)-3-methoxyphenyl]ethanone
CID 168597111
1-[4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methylamino]propoxy]-3-methoxyphenyl]ethanone
CID 8009768
1-(4-bromophenoxy)-3-(5-chloro-2-methylanilino)propan-2-ol
CID 63488071
1-(5-chloro-2-methylanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol
CID 60904275
1-(2,4-dichlorophenoxy)-3-(2-methylanilino)propan-2-ol
CID 60899964
1-[4-[2-(2,4-dichlorophenoxy)ethoxy]-3-methoxyphenyl]ethanone
CID 112788064
1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 51623805
(2R)-1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 959161

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-3-(5-chloro-2-methylanilino)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[(2S)-3-(5-chloro-2-methylanilino)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone (CID 8741288) is 1-[4-[(2S)-3-(5-chloro-2-methylanilino)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[(2S)-3-(5-chloro-2-methylanilino)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[(2S)-3-(5-chloro-2-methylanilino)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OC[C@@H](O)CNc1cc(Cl)ccc1C.
What is the InChIKey of 1-[4-[(2S)-3-(5-chloro-2-methylanilino)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The InChIKey is SPBHKAMUFWBTTH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22ClNO4/c1-12-4-6-15(20)9-17(12)21-10-16(23)11-25-18-7-5-14(13(2)22)8-19(18)24-3/h4-9,16,21,23H,10-11H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-[4-[(2S)-3-(5-chloro-2-methylanilino)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
1-[4-[(2S)-3-(5-chloro-2-methylanilino)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone has a molecular weight of 363.84 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-3-(5-chloro-2-methylanilino)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 8741288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).