methyl 4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methoxybenzoate

C21H27NO4 — CID 171661674

IUPACmethyl 4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(CCc2ccc(OCCN(C)C)cc2)cc1OC
InChIInChI=1S/C21H27NO4/c1-22(2)13-14-26-18-10-7-16(8-11-18)5-6-17-9-12-19(21(23)25-4)20(15-17)24-3/h7-12,15H,5-6,13-14H2,1-4H3
InChIKeyBQBIRYOHHMNFIJ-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.21
Rot. Bonds9

About methyl 4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methoxybenzoate

methyl 4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methoxybenzoate (PubChem CID 171661674) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl 4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methoxybenzoate
PubChem CID171661674
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Namemethyl 4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(CCc2ccc(OCCN(C)C)cc2)cc1OC
InChIInChI=1S/C21H27NO4/c1-22(2)13-14-26-18-10-7-16(8-11-18)5-6-17-9-12-19(21(23)25-4)20(15-17)24-3/h7-12,15H,5-6,13-14H2,1-4H3
InChIKeyBQBIRYOHHMNFIJ-UHFFFAOYSA-N
XLogP3.21
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-(4-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylethanamine
CID 171715461
methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoate
CID 171715670
methyl 3-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]propanoate
CID 18783983
methyl 2-amino-5-[4-[2-(dimethylamino)ethoxy]phenyl]benzoate
CID 82572923
2-[4-[2-(dimethylamino)ethoxy]phenyl]ethanol
CID 83390498
4-amino-5-chloro-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methoxybenzamide
CID 3078817
methyl 2-chloro-4-[3-(dimethylamino)propyl]benzoate
CID 70061712
2-[2-(dimethylamino)ethoxy]-4-methoxybenzoyl chloride
CID 39260609
methyl 4-methoxy-2-(2-phenoxyethoxy)benzoate
CID 78766507
3-[4-[3-(dimethylamino)propoxy]phenyl]propanoic acid
CID 20986252
N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methoxy-5-nitrobenzamide
CID 55857984
methyl 5-[3,5-bis[4-[2-(dimethylamino)ethoxy]-3-methoxycarbonylphenyl]phenyl]-2-[2-(dimethylamino)ethoxy]benzoate
CID 91970397

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methoxybenzoate?
The IUPAC name of methyl 4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methoxybenzoate (CID 171661674) is methyl 4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methoxybenzoate is COC(=O)c1ccc(CCc2ccc(OCCN(C)C)cc2)cc1OC.
What is the InChIKey of methyl 4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methoxybenzoate?
The InChIKey is BQBIRYOHHMNFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-22(2)13-14-26-18-10-7-16(8-11-18)5-6-17-9-12-19(21(23)25-4)20(15-17)24-3/h7-12,15H,5-6,13-14H2,1-4H3.
What are the key properties of methyl 4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methoxybenzoate?
methyl 4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methoxybenzoate has a molecular weight of 357.45 g/mol, XLogP of 3.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methoxybenzoate is sourced from PubChem (CID 171661674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).