3-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid

C24H25NO4 — CID 17059903

IUPAC3-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid
SMILESCCOc1cccc(CNc2cccc(C(=O)O)c2C)c1OCc1ccccc1
InChIInChI=1S/C24H25NO4/c1-3-28-22-14-7-11-19(23(22)29-16-18-9-5-4-6-10-18)15-25-21-13-8-12-20(17(21)2)24(26)27/h4-14,25H,3,15-16H2,1-2H3,(H,26,27)
InChIKeyLRUZKRUYKBEVBL-UHFFFAOYSA-N
MW391.47 g/mol
LogP5.28
Rot. Bonds9

About 3-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid

3-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid (PubChem CID 17059903) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid
PubChem CID17059903
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name3-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid
SMILESCCOc1cccc(CNc2cccc(C(=O)O)c2C)c1OCc1ccccc1
InChIInChI=1S/C24H25NO4/c1-3-28-22-14-7-11-19(23(22)29-16-18-9-5-4-6-10-18)15-25-21-13-8-12-20(17(21)2)24(26)27/h4-14,25H,3,15-16H2,1-2H3,(H,26,27)
InChIKeyLRUZKRUYKBEVBL-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-ethoxy-3-methoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059594
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17290759
3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17059181
3-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17058986
3-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059056
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]butan-2-amine
CID 4717056
3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17059349
3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17058270
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
CID 17332966
2-[2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]ethylamino]ethanol
CID 4724426
N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-methoxyaniline
CID 43757786
1-[2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 4724419

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid (CID 17059903) is 3-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid is CCOc1cccc(CNc2cccc(C(=O)O)c2C)c1OCc1ccccc1.
What is the InChIKey of 3-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid?
The InChIKey is LRUZKRUYKBEVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-3-28-22-14-7-11-19(23(22)29-16-18-9-5-4-6-10-18)15-25-21-13-8-12-20(17(21)2)24(26)27/h4-14,25H,3,15-16H2,1-2H3,(H,26,27).
What are the key properties of 3-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid?
3-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-2-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-2-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid is sourced from PubChem (CID 17059903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).