4-[2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoic acid

C18H21NO4 — CID 121407546

IUPAC4-[2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1OC(CN(C)C)c1ccccc1
InChIInChI=1S/C18H21NO4/c1-19(2)12-17(13-7-5-4-6-8-13)23-15-10-9-14(18(20)21)11-16(15)22-3/h4-11,17H,12H2,1-3H3,(H,20,21)
InChIKeyPDCUSRWXEKEJNP-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.08
Rot. Bonds7

About 4-[2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoic acid

4-[2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoic acid (PubChem CID 121407546) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-[2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoic acid
PubChem CID121407546
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name4-[2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1OC(CN(C)C)c1ccccc1
InChIInChI=1S/C18H21NO4/c1-19(2)12-17(13-7-5-4-6-8-13)23-15-10-9-14(18(20)21)11-16(15)22-3/h4-11,17H,12H2,1-3H3,(H,20,21)
InChIKeyPDCUSRWXEKEJNP-UHFFFAOYSA-N
XLogP3.08
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

sodium 4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoate
CID 140821135
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
2-[4-[(1R)-3-(dimethylamino)-1-phenylpropoxy]-3-methoxyphenyl]-2-hydroxy-1-phenylethanone
CID 121407741
1,2-bis(3,4-dimethoxyphenyl)-3-(dimethylamino)propan-1-one
CID 10981602
3,4-dimethoxybenzoic acid;methanol
CID 144580050
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-methoxy-4-phenylmethoxybenzamide
CID 8936655
4-[1-(butylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoic acid
CID 43113701
3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxybenzoic acid
CID 2981353
4-(hydroxymethoxy)-3-methoxybenzoic acid
CID 142628335
4-(1-carboxybutoxy)-3-methoxybenzoic acid
CID 83041356
methyl 3-methoxy-4-[(1S)-1-phenylethoxy]benzoate
CID 121407788

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoic acid?
The IUPAC name of 4-[2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoic acid (CID 121407546) is 4-[2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoic acid?
The canonical SMILES for 4-[2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1OC(CN(C)C)c1ccccc1.
What is the InChIKey of 4-[2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoic acid?
The InChIKey is PDCUSRWXEKEJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-19(2)12-17(13-7-5-4-6-8-13)23-15-10-9-14(18(20)21)11-16(15)22-3/h4-11,17H,12H2,1-3H3,(H,20,21).
What are the key properties of 4-[2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoic acid?
4-[2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoic acid has a molecular weight of 315.37 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoic acid is sourced from PubChem (CID 121407546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).