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

C18H21NO4 — CID 17059594

IUPAC3-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-methylbenzoic acid
SMILESCCOc1c(CNc2cccc(C(=O)O)c2C)cccc1OC
InChIInChI=1S/C18H21NO4/c1-4-23-17-13(7-5-10-16(17)22-3)11-19-15-9-6-8-14(12(15)2)18(20)21/h5-10,19H,4,11H2,1-3H3,(H,20,21)
InChIKeyMSPWKEVKXRBTNQ-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.71
Rot. Bonds7

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

3-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-methylbenzoic acid (PubChem CID 17059594) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-methylbenzoic acid
PubChem CID17059594
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name3-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-methylbenzoic acid
SMILESCCOc1c(CNc2cccc(C(=O)O)c2C)cccc1OC
InChIInChI=1S/C18H21NO4/c1-4-23-17-13(7-5-10-16(17)22-3)11-19-15-9-6-8-14(12(15)2)18(20)21/h5-10,19H,4,11H2,1-3H3,(H,20,21)
InChIKeyMSPWKEVKXRBTNQ-UHFFFAOYSA-N
XLogP3.71
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059903
4-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbenzoic acid
CID 17059596
N-[(2-ethoxy-3-methoxyphenyl)methyl]aniline
CID 18778335
3-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17058986
3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17059181
N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-methoxyaniline
CID 43757786
2-[(2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid
CID 66525793
N-[(2-ethoxy-3-methoxyphenyl)methyl]-3,5-dimethylaniline
CID 39386959
3-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-2-methylbenzoic acid
CID 66543787
3-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 66543878
3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-methoxyphenyl]methylamino]-2-methylbenzoic acid
CID 66539892
1-(2-ethoxy-3-methoxyphenyl)propan-2-one
CID 13306100

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-methylbenzoic acid (CID 17059594) is 3-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-methylbenzoic acid is CCOc1c(CNc2cccc(C(=O)O)c2C)cccc1OC.
What is the InChIKey of 3-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-methylbenzoic acid?
The InChIKey is MSPWKEVKXRBTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-4-23-17-13(7-5-10-16(17)22-3)11-19-15-9-6-8-14(12(15)2)18(20)21/h5-10,19H,4,11H2,1-3H3,(H,20,21).
What are the key properties of 3-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-methylbenzoic acid?
3-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-methylbenzoic acid has a molecular weight of 315.37 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-methylbenzoic acid is sourced from PubChem (CID 17059594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).