2-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propanoic acid

C19H21Cl2NO4 — CID 66528203

IUPAC2-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propanoic acid
SMILESCCOc1cc(CNC(C)C(=O)O)ccc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C19H21Cl2NO4/c1-3-25-18-9-13(10-22-12(2)19(23)24)7-8-17(18)26-11-14-15(20)5-4-6-16(14)21/h4-9,12,22H,3,10-11H2,1-2H3,(H,23,24)
InChIKeyUZTQFNHFSCUHAQ-UHFFFAOYSA-N
MW398.29 g/mol
LogP4.53
Rot. Bonds9

About 2-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propanoic acid

2-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propanoic acid (PubChem CID 66528203) has the molecular formula C19H21Cl2NO4 and a molecular weight of 398.29 g/mol. Its IUPAC name is 2-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propanoic acid
PubChem CID66528203
Molecular FormulaC19H21Cl2NO4
Molecular Weight398.29 g/mol
Exact Mass397.08
IUPAC Name2-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propanoic acid
SMILESCCOc1cc(CNC(C)C(=O)O)ccc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C19H21Cl2NO4/c1-3-25-18-9-13(10-22-12(2)19(23)24)7-8-17(18)26-11-14-15(20)5-4-6-16(14)21/h4-9,12,22H,3,10-11H2,1-2H3,(H,23,24)
InChIKeyUZTQFNHFSCUHAQ-UHFFFAOYSA-N
XLogP4.53
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66528181
2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66528329
2-[(3,4-diethoxyphenyl)methylamino]-3-hydroxypropanoic acid
CID 82364737
(2R)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51992816
2-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol;hydrochloride
CID 17293782
2-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid
CID 66528734
(2R)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51992799
2-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66528776
2-[(3-ethoxyphenyl)methylamino]propanoic acid
CID 61499824
2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66528680
2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid
CID 66536547
(2S)-2-[(3-chloro-4-ethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 95003424

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propanoic acid?
The IUPAC name of 2-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propanoic acid (CID 66528203) is 2-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propanoic acid.
What is the SMILES notation for 2-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propanoic acid?
The canonical SMILES for 2-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propanoic acid is CCOc1cc(CNC(C)C(=O)O)ccc1OCc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propanoic acid?
The InChIKey is UZTQFNHFSCUHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO4/c1-3-25-18-9-13(10-22-12(2)19(23)24)7-8-17(18)26-11-14-15(20)5-4-6-16(14)21/h4-9,12,22H,3,10-11H2,1-2H3,(H,23,24).
What are the key properties of 2-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propanoic acid?
2-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propanoic acid has a molecular weight of 398.29 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propanoic acid is sourced from PubChem (CID 66528203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).