2-[3-[3-[(2,4-dimethoxyphenyl)methyl-(2,2-diphenylethyl)amino]-2-methylpropoxy]phenyl]acetic acid;hydrochloride

C35H40ClNO5 — CID 68981107

IUPAC2-[3-[3-[(2,4-dimethoxyphenyl)methyl-(2,2-diphenylethyl)amino]-2-methylpropoxy]phenyl]acetic acid;hydrochloride
SMILESCOc1ccc(CN(CC(C)COc2cccc(CC(=O)O)c2)CC(c2ccccc2)c2ccccc2)c(OC)c1.Cl
InChIInChI=1S/C35H39NO5.ClH/c1-26(25-41-32-16-10-11-27(19-32)20-35(37)38)22-36(23-30-17-18-31(39-2)21-34(30)40-3)24-33(28-12-6-4-7-13-28)29-14-8-5-9-15-29;/h4-19,21,26,33H,20,22-25H2,1-3H3,(H,37,38);1H
InChIKeyKIRNOJUGNUSEGG-UHFFFAOYSA-N
MW590.16 g/mol
LogP7.10
Rot. Bonds15

About 2-[3-[3-[(2,4-dimethoxyphenyl)methyl-(2,2-diphenylethyl)amino]-2-methylpropoxy]phenyl]acetic acid;hydrochloride

2-[3-[3-[(2,4-dimethoxyphenyl)methyl-(2,2-diphenylethyl)amino]-2-methylpropoxy]phenyl]acetic acid;hydrochloride (PubChem CID 68981107) has the molecular formula C35H40ClNO5 and a molecular weight of 590.16 g/mol. Its IUPAC name is 2-[3-[3-[(2,4-dimethoxyphenyl)methyl-(2,2-diphenylethyl)amino]-2-methylpropoxy]phenyl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[3-[3-[(2,4-dimethoxyphenyl)methyl-(2,2-diphenylethyl)amino]-2-methylpropoxy]phenyl]acetic acid;hydrochloride
PubChem CID68981107
Molecular FormulaC35H40ClNO5
Molecular Weight590.16 g/mol
Exact Mass589.26
IUPAC Name2-[3-[3-[(2,4-dimethoxyphenyl)methyl-(2,2-diphenylethyl)amino]-2-methylpropoxy]phenyl]acetic acid;hydrochloride
SMILESCOc1ccc(CN(CC(C)COc2cccc(CC(=O)O)c2)CC(c2ccccc2)c2ccccc2)c(OC)c1.Cl
InChIInChI=1S/C35H39NO5.ClH/c1-26(25-41-32-16-10-11-27(19-32)20-35(37)38)22-36(23-30-17-18-31(39-2)21-34(30)40-3)24-33(28-12-6-4-7-13-28)29-14-8-5-9-15-29;/h4-19,21,26,33H,20,22-25H2,1-3H3,(H,37,38);1H
InChIKeyKIRNOJUGNUSEGG-UHFFFAOYSA-N
XLogP7.10
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.16
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[3-[(2,4-dimethoxyphenyl)methyl-(2,2-diphenylethyl)amino]-2-methylpropoxy]phenyl]acetic acid;hydrochloride with MolForge

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Related Compounds

methyl 2-[3-[3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]propoxy]phenyl]acetate
CID 10165098
2-[3-[(2R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]-2-methylpropoxy]phenyl]-1-morpholin-4-ylethanone;hydrochloride
CID 69253804
2-[3-[3-[[(2R)-2-phenylpropyl]-[(2,4,5-trifluorophenyl)methyl]amino]propoxy]phenyl]acetic acid
CID 59701448
2-[3-[(2S)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxyphenyl]acetic acid;hydrochloride
CID 68980518
3-[3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]propoxy]benzamide
CID 10278330
2-[3-(5-hydroxy-3-methylpentoxy)phenyl]acetic acid
CID 170705356
1-[benzyl-[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]-3-(3-methoxyphenoxy)propan-2-ol
CID 132585804
2-[3-(3-methoxyphenoxy)phenyl]acetic acid
CID 19421788
2-[3-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yloxy]phenyl]acetic acid
CID 68865268
[(2R)-1-(dibenzylamino)-1-oxopropan-2-yl] 2-(2,4-dimethoxyphenyl)acetate
CID 31883866
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(1-methoxypropan-2-yl)acetamide
CID 10009845
N-benzyl-2-(2,4-dimethoxyphenyl)-N-methylacetamide
CID 110767880

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(2,4-dimethoxyphenyl)methyl-(2,2-diphenylethyl)amino]-2-methylpropoxy]phenyl]acetic acid;hydrochloride?
The IUPAC name of 2-[3-[3-[(2,4-dimethoxyphenyl)methyl-(2,2-diphenylethyl)amino]-2-methylpropoxy]phenyl]acetic acid;hydrochloride (CID 68981107) is 2-[3-[3-[(2,4-dimethoxyphenyl)methyl-(2,2-diphenylethyl)amino]-2-methylpropoxy]phenyl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[3-[3-[(2,4-dimethoxyphenyl)methyl-(2,2-diphenylethyl)amino]-2-methylpropoxy]phenyl]acetic acid;hydrochloride?
The canonical SMILES for 2-[3-[3-[(2,4-dimethoxyphenyl)methyl-(2,2-diphenylethyl)amino]-2-methylpropoxy]phenyl]acetic acid;hydrochloride is COc1ccc(CN(CC(C)COc2cccc(CC(=O)O)c2)CC(c2ccccc2)c2ccccc2)c(OC)c1.Cl.
What is the InChIKey of 2-[3-[3-[(2,4-dimethoxyphenyl)methyl-(2,2-diphenylethyl)amino]-2-methylpropoxy]phenyl]acetic acid;hydrochloride?
The InChIKey is KIRNOJUGNUSEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39NO5.ClH/c1-26(25-41-32-16-10-11-27(19-32)20-35(37)38)22-36(23-30-17-18-31(39-2)21-34(30)40-3)24-33(28-12-6-4-7-13-28)29-14-8-5-9-15-29;/h4-19,21,26,33H,20,22-25H2,1-3H3,(H,37,38);1H.
What are the key properties of 2-[3-[3-[(2,4-dimethoxyphenyl)methyl-(2,2-diphenylethyl)amino]-2-methylpropoxy]phenyl]acetic acid;hydrochloride?
2-[3-[3-[(2,4-dimethoxyphenyl)methyl-(2,2-diphenylethyl)amino]-2-methylpropoxy]phenyl]acetic acid;hydrochloride has a molecular weight of 590.16 g/mol, XLogP of 7.10, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(2,4-dimethoxyphenyl)methyl-(2,2-diphenylethyl)amino]-2-methylpropoxy]phenyl]acetic acid;hydrochloride is sourced from PubChem (CID 68981107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).