2-[2-benzyl-4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetic acid;hydrochloride

C32H34ClNO4 — CID 44557839

IUPAC2-[2-benzyl-4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetic acid;hydrochloride
SMILESCN(C)CCOc1ccc(-c2ccc(OCC(=O)O)c(Cc3ccccc3)c2)cc1Cc1ccccc1.Cl
InChIInChI=1S/C32H33NO4.ClH/c1-33(2)17-18-36-30-15-13-26(21-28(30)19-24-9-5-3-6-10-24)27-14-16-31(37-23-32(34)35)29(22-27)20-25-11-7-4-8-12-25;/h3-16,21-22H,17-20,23H2,1-2H3,(H,34,35);1H
InChIKeyBFUDUPKBNLRWCM-UHFFFAOYSA-N
MW532.08 g/mol
LogP6.36
Rot. Bonds12

About 2-[2-benzyl-4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetic acid;hydrochloride

2-[2-benzyl-4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetic acid;hydrochloride (PubChem CID 44557839) has the molecular formula C32H34ClNO4 and a molecular weight of 532.08 g/mol. Its IUPAC name is 2-[2-benzyl-4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[2-benzyl-4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetic acid;hydrochloride
PubChem CID44557839
Molecular FormulaC32H34ClNO4
Molecular Weight532.08 g/mol
Exact Mass531.22
IUPAC Name2-[2-benzyl-4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetic acid;hydrochloride
SMILESCN(C)CCOc1ccc(-c2ccc(OCC(=O)O)c(Cc3ccccc3)c2)cc1Cc1ccccc1.Cl
InChIInChI=1S/C32H33NO4.ClH/c1-33(2)17-18-36-30-15-13-26(21-28(30)19-24-9-5-3-6-10-24)27-14-16-31(37-23-32(34)35)29(22-27)20-25-11-7-4-8-12-25;/h3-16,21-22H,17-20,23H2,1-2H3,(H,34,35);1H
InChIKeyBFUDUPKBNLRWCM-UHFFFAOYSA-N
XLogP6.36
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.08
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]-2-butan-2-ylphenoxy]prop-1-en-2-ol
CID 143867441
[2-(2-benzyl-4-phenylphenoxy)ethyl-methylamino] acetate
CID 87969376
ethyl 2-[4-(4-hydroxyphenyl)-2-[(4-phenylphenyl)methyl]phenoxy]acetate
CID 73333943
2-[2-[(dimethylamino)methyl]-4-thiophen-2-ylphenoxy]acetic acid
CID 122562095
4-[5-benzyl-2-[2-(dimethylamino)ethoxy]phenyl]-2,4-dioxobutanoic acid
CID 18736265
2-(2-benzyl-4-methylphenoxy)ethanol
CID 156845812
N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-2-phenylacetamide
CID 90385244
1-(2-benzyl-4-chlorophenoxy)propan-2-one
CID 60626538
2-benzhydryloxy-N,N-dimethylethanamine;2-(2-benzylphenoxy)-N,N-dimethylethanamine
CID 70260941
N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-2-(4-phenylphenyl)acetamide
CID 139912017
2-(dimethylamino)ethyl 2-phenylacetate;hydrochloride
CID 2930131
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 2-[2-benzyl-4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetic acid;hydrochloride?
The IUPAC name of 2-[2-benzyl-4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetic acid;hydrochloride (CID 44557839) is 2-[2-benzyl-4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[2-benzyl-4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[2-benzyl-4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetic acid;hydrochloride is CN(C)CCOc1ccc(-c2ccc(OCC(=O)O)c(Cc3ccccc3)c2)cc1Cc1ccccc1.Cl.
What is the InChIKey of 2-[2-benzyl-4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetic acid;hydrochloride?
The InChIKey is BFUDUPKBNLRWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO4.ClH/c1-33(2)17-18-36-30-15-13-26(21-28(30)19-24-9-5-3-6-10-24)27-14-16-31(37-23-32(34)35)29(22-27)20-25-11-7-4-8-12-25;/h3-16,21-22H,17-20,23H2,1-2H3,(H,34,35);1H.
What are the key properties of 2-[2-benzyl-4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetic acid;hydrochloride?
2-[2-benzyl-4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetic acid;hydrochloride has a molecular weight of 532.08 g/mol, XLogP of 6.36, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-benzyl-4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetic acid;hydrochloride is sourced from PubChem (CID 44557839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).