2-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid

C20H24ClNO4 — CID 66528776

IUPAC2-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
SMILESCCOc1cc(CNC(C)C(=O)O)cc(Cl)c1OCc1cccc(C)c1
InChIInChI=1S/C20H24ClNO4/c1-4-25-18-10-16(11-22-14(3)20(23)24)9-17(21)19(18)26-12-15-7-5-6-13(2)8-15/h5-10,14,22H,4,11-12H2,1-3H3,(H,23,24)
InChIKeyPVGZSEJPEHIWAD-UHFFFAOYSA-N
MW377.87 g/mol
LogP4.19
Rot. Bonds9

About 2-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid

2-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid (PubChem CID 66528776) has the molecular formula C20H24ClNO4 and a molecular weight of 377.87 g/mol. Its IUPAC name is 2-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
PubChem CID66528776
Molecular FormulaC20H24ClNO4
Molecular Weight377.87 g/mol
Exact Mass377.14
IUPAC Name2-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
SMILESCCOc1cc(CNC(C)C(=O)O)cc(Cl)c1OCc1cccc(C)c1
InChIInChI=1S/C20H24ClNO4/c1-4-25-18-10-16(11-22-14(3)20(23)24)9-17(21)19(18)26-12-15-7-5-6-13(2)8-15/h5-10,14,22H,4,11-12H2,1-3H3,(H,23,24)
InChIKeyPVGZSEJPEHIWAD-UHFFFAOYSA-N
XLogP4.19
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid
CID 66528734
(2R)-1-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 51997160
2-[(3,5-dichloro-4-ethoxyphenyl)methylamino]propanoic acid
CID 66527925
(2R)-N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 51995336
(2R)-2-[[3-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 95003579
2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]butan-1-ol
CID 4722188
2-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 66528798
2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66528680
2-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propanoic acid
CID 66528203
(1R)-N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylethanamine
CID 51995102
(1S)-N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51994223
(1R)-N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51994225

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid?
The IUPAC name of 2-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid (CID 66528776) is 2-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 2-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid?
The canonical SMILES for 2-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid is CCOc1cc(CNC(C)C(=O)O)cc(Cl)c1OCc1cccc(C)c1.
What is the InChIKey of 2-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid?
The InChIKey is PVGZSEJPEHIWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO4/c1-4-25-18-10-16(11-22-14(3)20(23)24)9-17(21)19(18)26-12-15-7-5-6-13(2)8-15/h5-10,14,22H,4,11-12H2,1-3H3,(H,23,24).
What are the key properties of 2-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid?
2-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid has a molecular weight of 377.87 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 66528776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).