3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-2-methylbenzoic acid

C24H25NO4 — CID 17058241

IUPAC3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-2-methylbenzoic acid
SMILESCOc1cc(CNc2cccc(C(=O)O)c2C)ccc1OCCc1ccccc1
InChIInChI=1S/C24H25NO4/c1-17-20(24(26)27)9-6-10-21(17)25-16-19-11-12-22(23(15-19)28-2)29-14-13-18-7-4-3-5-8-18/h3-12,15,25H,13-14,16H2,1-2H3,(H,26,27)
InChIKeyWIAPUGMGKZMPBD-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.94
Rot. Bonds9

About 3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-2-methylbenzoic acid

3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-2-methylbenzoic acid (PubChem CID 17058241) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-2-methylbenzoic acid
PubChem CID17058241
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-2-methylbenzoic acid
SMILESCOc1cc(CNc2cccc(C(=O)O)c2C)ccc1OCCc1ccccc1
InChIInChI=1S/C24H25NO4/c1-17-20(24(26)27)9-6-10-21(17)25-16-19-11-12-22(23(15-19)28-2)29-14-13-18-7-4-3-5-8-18/h3-12,15,25H,13-14,16H2,1-2H3,(H,26,27)
InChIKeyWIAPUGMGKZMPBD-UHFFFAOYSA-N
XLogP4.94
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylbenzoic acid
CID 17059795
3-[(3-methoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059607
3-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059056
2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]propanoic acid
CID 66527971
3-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylamino]-2-methylbenzoic acid
CID 17059391
3-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578
3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17059349
2-[(3,4-dimethoxyphenyl)methylamino]-N-phenylbenzamide
CID 15008953
3-[(4-fluorophenyl)methylamino]-2-methylbenzoic acid
CID 17058960
3-[[3-(difluoromethyl)phenyl]methylamino]-2-methylbenzoic acid
CID 115526266
2-[(3-bromo-4-methoxyphenyl)methylamino]benzoic acid
CID 43774574
[3-methoxy-4-(2-phenylethoxy)phenyl]methanol
CID 28562144

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-2-methylbenzoic acid (CID 17058241) is 3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-2-methylbenzoic acid is COc1cc(CNc2cccc(C(=O)O)c2C)ccc1OCCc1ccccc1.
What is the InChIKey of 3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-2-methylbenzoic acid?
The InChIKey is WIAPUGMGKZMPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-17-20(24(26)27)9-6-10-21(17)25-16-19-11-12-22(23(15-19)28-2)29-14-13-18-7-4-3-5-8-18/h3-12,15,25H,13-14,16H2,1-2H3,(H,26,27).
What are the key properties of 3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-2-methylbenzoic acid?
3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-2-methylbenzoic acid has a molecular weight of 391.47 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-2-methylbenzoic acid is sourced from PubChem (CID 17058241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).