sodium 4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoate

C18H20NNaO4 — CID 140821135

IUPACsodium 4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)[O-])ccc1O[C@@H](CN(C)C)c1ccccc1.[Na+]
InChIInChI=1S/C18H21NO4.Na/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);/q;+1/p-1/t17-;/m0./s1
InChIKeyUERSGKQJEPCHMH-LMOVPXPDSA-M
MW337.35 g/mol
LogP-1.26
Rot. Bonds7

About sodium 4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoate

sodium 4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoate (PubChem CID 140821135) has the molecular formula C18H20NNaO4 and a molecular weight of 337.35 g/mol. Its IUPAC name is sodium 4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoate.

Molecular Properties

Compound Namesodium 4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoate
PubChem CID140821135
Molecular FormulaC18H20NNaO4
Molecular Weight337.35 g/mol
Exact Mass337.13
IUPAC Namesodium 4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)[O-])ccc1O[C@@H](CN(C)C)c1ccccc1.[Na+]
InChIInChI=1S/C18H21NO4.Na/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);/q;+1/p-1/t17-;/m0./s1
InChIKeyUERSGKQJEPCHMH-LMOVPXPDSA-M
XLogP-1.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 5-1.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoic acid
CID 121407546
2-[4-[(1R)-3-(dimethylamino)-1-phenylpropoxy]-3-methoxyphenyl]-2-hydroxy-1-phenylethanone
CID 121407741
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-methoxy-4-phenylmethoxybenzamide
CID 8936655
1,2-bis(3,4-dimethoxyphenyl)-3-(dimethylamino)propan-1-one
CID 10981602
3-methoxy-4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxybenzoate
CID 2237504
methyl 3-methoxy-4-[(1S)-1-phenylethoxy]benzoate
CID 121407788
2-(4-acetyl-2-methoxyphenoxy)-2-phenylacetic acid
CID 43822990
3-methoxy-N-(2-phenylbutyl)-4-propan-2-yloxybenzamide
CID 45351975
3-ethoxy-4-methoxybenzoate
CID 7020473
3-methoxy-N-methyl-N-[phenyl(pyridin-2-yl)methyl]-4-propan-2-yloxybenzamide
CID 55767493
N-[2-(dimethylamino)-2-phenylethyl]-4-ethoxy-3-methoxybenzamide
CID 51166343
4-(difluoromethoxy)-N-[2-[[1-(dimethylamino)-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-methoxybenzamide
CID 55952260

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoate?
The IUPAC name of sodium 4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoate (CID 140821135) is sodium 4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoate.
What is the SMILES notation for sodium 4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoate?
The canonical SMILES for sodium 4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoate is COc1cc(C(=O)[O-])ccc1O[C@@H](CN(C)C)c1ccccc1.[Na+].
What is the InChIKey of sodium 4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoate?
The InChIKey is UERSGKQJEPCHMH-LMOVPXPDSA-M. The full InChI is InChI=1S/C18H21NO4.Na/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);/q;+1/p-1/t17-;/m0./s1.
What are the key properties of sodium 4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoate?
sodium 4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoate has a molecular weight of 337.35 g/mol, XLogP of -1.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoate is sourced from PubChem (CID 140821135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).