methyl 2-(N-[3-(4-chlorophenoxy)-2-hydroxypropyl]anilino)acetate

C18H20ClNO4 — CID 12801053

IUPACmethyl 2-(N-[3-(4-chlorophenoxy)-2-hydroxypropyl]anilino)acetate
SMILESCOC(=O)CN(CC(O)COc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C18H20ClNO4/c1-23-18(22)12-20(15-5-3-2-4-6-15)11-16(21)13-24-17-9-7-14(19)8-10-17/h2-10,16,21H,11-13H2,1H3
InChIKeyAYXNGUUHECRFML-UHFFFAOYSA-N
MW349.81 g/mol
LogP2.76
Rot. Bonds8

About methyl 2-(N-[3-(4-chlorophenoxy)-2-hydroxypropyl]anilino)acetate

methyl 2-(N-[3-(4-chlorophenoxy)-2-hydroxypropyl]anilino)acetate (PubChem CID 12801053) has the molecular formula C18H20ClNO4 and a molecular weight of 349.81 g/mol. Its IUPAC name is methyl 2-(N-[3-(4-chlorophenoxy)-2-hydroxypropyl]anilino)acetate.

Molecular Properties

Compound Namemethyl 2-(N-[3-(4-chlorophenoxy)-2-hydroxypropyl]anilino)acetate
PubChem CID12801053
Molecular FormulaC18H20ClNO4
Molecular Weight349.81 g/mol
Exact Mass349.11
IUPAC Namemethyl 2-(N-[3-(4-chlorophenoxy)-2-hydroxypropyl]anilino)acetate
SMILESCOC(=O)CN(CC(O)COc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C18H20ClNO4/c1-23-18(22)12-20(15-5-3-2-4-6-15)11-16(21)13-24-17-9-7-14(19)8-10-17/h2-10,16,21H,11-13H2,1H3
InChIKeyAYXNGUUHECRFML-UHFFFAOYSA-N
XLogP2.76
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(N-[3-(4-chlorophenoxy)-2-hydroxypropyl]anilino)-N-propan-2-ylacetamide
CID 12801064
2-[[3-(4-chlorophenoxy)-2-hydroxypropyl]-methylamino]-N-phenylacetamide
CID 110888444
2-(4-chloro-N-(2-hydroxy-3-methoxypropyl)anilino)acetic acid
CID 63928196
methyl 2-(N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 5323791
(2S)-1-[4-[bis[(2R)-2-hydroxy-3-phenoxypropyl]amino]-N-[(2S)-2-hydroxy-3-phenoxypropyl]anilino]-3-phenoxypropan-2-ol
CID 99654291
(2S)-1-[4-[(2R)-2-hydroxy-3-(N-methylanilino)propoxy]phenoxy]-3-(N-methylanilino)propan-2-ol
CID 1232760
N-[4-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]acetamide
CID 110907951
1-[4-[2-hydroxy-3-[N-(2-hydroxyethyl)anilino]propoxy]phenyl]propan-1-one;hydrochloride
CID 138959431
methyl 2-[N-(aminomethyl)anilino]acetate
CID 174634424
(2S)-1-[benzyl(2-methylpropyl)amino]-3-(4-chlorophenoxy)propan-2-ol
CID 93161416
3-(N-(2-hydroxy-3-methoxypropyl)anilino)propanoic acid
CID 63930935
(2S)-1-(N-methylanilino)-3-phenoxypropan-2-ol
CID 10934135

Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-[3-(4-chlorophenoxy)-2-hydroxypropyl]anilino)acetate?
The IUPAC name of methyl 2-(N-[3-(4-chlorophenoxy)-2-hydroxypropyl]anilino)acetate (CID 12801053) is methyl 2-(N-[3-(4-chlorophenoxy)-2-hydroxypropyl]anilino)acetate.
What is the SMILES notation for methyl 2-(N-[3-(4-chlorophenoxy)-2-hydroxypropyl]anilino)acetate?
The canonical SMILES for methyl 2-(N-[3-(4-chlorophenoxy)-2-hydroxypropyl]anilino)acetate is COC(=O)CN(CC(O)COc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of methyl 2-(N-[3-(4-chlorophenoxy)-2-hydroxypropyl]anilino)acetate?
The InChIKey is AYXNGUUHECRFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4/c1-23-18(22)12-20(15-5-3-2-4-6-15)11-16(21)13-24-17-9-7-14(19)8-10-17/h2-10,16,21H,11-13H2,1H3.
What are the key properties of methyl 2-(N-[3-(4-chlorophenoxy)-2-hydroxypropyl]anilino)acetate?
methyl 2-(N-[3-(4-chlorophenoxy)-2-hydroxypropyl]anilino)acetate has a molecular weight of 349.81 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-[3-(4-chlorophenoxy)-2-hydroxypropyl]anilino)acetate is sourced from PubChem (CID 12801053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).