3-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid

C24H25NO4 — CID 17059209

IUPAC3-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid
SMILESCCOc1cc(CNc2cc(C(=O)O)ccc2C)ccc1OCc1ccccc1
InChIInChI=1S/C24H25NO4/c1-3-28-23-13-19(10-12-22(23)29-16-18-7-5-4-6-8-18)15-25-21-14-20(24(26)27)11-9-17(21)2/h4-14,25H,3,15-16H2,1-2H3,(H,26,27)
InChIKeyVLDFUAXSMGHUDJ-UHFFFAOYSA-N
MW391.47 g/mol
LogP5.28
Rot. Bonds9

About 3-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid

3-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid (PubChem CID 17059209) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid
PubChem CID17059209
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name3-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid
SMILESCCOc1cc(CNc2cc(C(=O)O)ccc2C)ccc1OCc1ccccc1
InChIInChI=1S/C24H25NO4/c1-3-28-23-13-19(10-12-22(23)29-16-18-7-5-4-6-8-18)15-25-21-14-20(24(26)27)11-9-17(21)2/h4-14,25H,3,15-16H2,1-2H3,(H,26,27)
InChIKeyVLDFUAXSMGHUDJ-UHFFFAOYSA-N
XLogP5.28
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 66542047
3-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid
CID 66542403
4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoate
CID 3628131
3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid
CID 17059427
4-chloro-3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 17059033
3-[(2-ethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059260
3-[(4-ethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 2995268
3-[(2-ethoxyanilino)methyl]benzoic acid
CID 82096099
3-[(2-chloro-4,5-diethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 66541685
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
N-benzyl-3-ethoxy-4-phenylmethoxybenzamide
CID 2192321
3-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
CID 66542534

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid (CID 17059209) is 3-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid is CCOc1cc(CNc2cc(C(=O)O)ccc2C)ccc1OCc1ccccc1.
What is the InChIKey of 3-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid?
The InChIKey is VLDFUAXSMGHUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-3-28-23-13-19(10-12-22(23)29-16-18-7-5-4-6-8-18)15-25-21-14-20(24(26)27)11-9-17(21)2/h4-14,25H,3,15-16H2,1-2H3,(H,26,27).
What are the key properties of 3-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid?
3-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid has a molecular weight of 391.47 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid is sourced from PubChem (CID 17059209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).