2-[3,3-bis(4-phenoxyphenyl)propyl-methylamino]acetic acid;ethyl 2-[3,3-bis(4-phenoxyphenyl)propyl-methylamino]acetate;ethyl 2-[[3-(4-tert-butylphenoxy)-3-phenylpropyl]-methylamino]acetate;ethyl 2-(3,5-diphenylpentylamino)acetate;ethyl 2-[methyl-[3-(4-phenoxyphenoxy)-3-phenylpropyl]amino]acetate;ethyl 2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]amino]acetate;hydrochloride

C160H180ClF3N6O21 — CID 158459576

IUPAC2-[3,3-bis(4-phenoxyphenyl)propyl-methylamino]acetic acid;ethyl 2-[3,3-bis(4-phenoxyphenyl)propyl-methylamino]acetate;ethyl 2-[[3-(4-tert-butylphenoxy)-3-phenylpropyl]-methylamino]acetate;ethyl 2-(3,5-diphenylpentylamino)acetate;ethyl 2-[methyl-[3-(4-phenoxyphenoxy)-3-phenylpropyl]amino]acetate;ethyl 2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]amino]acetate;hydrochloride
SMILESCCOC(=O)CN(C)CCC(Oc1ccc(C(C)(C)C)cc1)c1ccccc1.CCOC(=O)CN(C)CCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)c1ccccc1.CCOC(=O)CN(C)CCC(Oc1ccc(Oc2ccccc2)cc1)c1ccccc1.CCOC(=O)CN(C)CCC(c1ccc(Oc2ccccc2)cc1)c1ccc(Oc2ccccc2)cc1.CCOC(=O)CNCCC(CCc1ccccc1)c1ccccc1.CN(CCC(c1ccc(Oc2ccccc2)cc1)c1ccc(Oc2ccccc2)cc1)CC(=O)O.Cl
InChIInChI=1S/C32H33NO4.C30H29NO4.C27H28F3NO4.C26H29NO4.C24H33NO3.C21H27NO2.ClH/c1-3-35-32(34)24-33(2)23-22-31(25-14-18-29(19-15-25)36-27-10-6-4-7-11-27)26-16-20-30(21-17-26)37-28-12-8-5-9-13-28;1-31(22-30(32)33)21-20-29(23-12-16-27(17-13-23)34-25-8-4-2-5-9-25)24-14-18-28(19-15-24)35-26-10-6-3-7-11-26;1-3-33-26(32)19-31(2)18-17-25(20-7-5-4-6-8-20)35-24-15-13-23(14-16-24)34-22-11-9-21(10-12-22)27(28,29)30;1-3-29-26(28)20-27(2)19-18-25(21-10-6-4-7-11-21)31-24-16-14-23(15-17-24)30-22-12-8-5-9-13-22;1-6-27-23(26)18-25(5)17-16-22(19-10-8-7-9-11-19)28-21-14-12-20(13-15-21)24(2,3)4;1-2-24-21(23)17-22-16-15-20(19-11-7-4-8-12-19)14-13-18-9-5-3-6-10-18;/h4-21,31H,3,22-24H2,1-2H3;2-19,29H,20-22H2,1H3,(H,32,33);4-16,25H,3,17-19H2,1-2H3;4-17,25H,3,18-20H2,1-2H3;7-15,22H,6,16-18H2,1-5H3;3-12,20,22H,2,13-17H2,1H3;1H
InChIKeyGSFVGIYDARSQGU-UHFFFAOYSA-N
MW2615.67 g/mol
LogP35.44
Rot. Bonds64

About 2-[3,3-bis(4-phenoxyphenyl)propyl-methylamino]acetic acid;ethyl 2-[3,3-bis(4-phenoxyphenyl)propyl-methylamino]acetate;ethyl 2-[[3-(4-tert-butylphenoxy)-3-phenylpropyl]-methylamino]acetate;ethyl 2-(3,5-diphenylpentylamino)acetate;ethyl 2-[methyl-[3-(4-phenoxyphenoxy)-3-phenylpropyl]amino]acetate;ethyl 2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]amino]acetate;hydrochloride

2-[3,3-bis(4-phenoxyphenyl)propyl-methylamino]acetic acid;ethyl 2-[3,3-bis(4-phenoxyphenyl)propyl-methylamino]acetate;ethyl 2-[[3-(4-tert-butylphenoxy)-3-phenylpropyl]-methylamino]acetate;ethyl 2-(3,5-diphenylpentylamino)acetate;ethyl 2-[methyl-[3-(4-phenoxyphenoxy)-3-phenylpropyl]amino]acetate;ethyl 2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]amino]acetate;hydrochloride (PubChem CID 158459576) has the molecular formula C160H180ClF3N6O21 and a molecular weight of 2615.67 g/mol. Its IUPAC name is 2-[3,3-bis(4-phenoxyphenyl)propyl-methylamino]acetic acid;ethyl 2-[3,3-bis(4-phenoxyphenyl)propyl-methylamino]acetate;ethyl 2-[[3-(4-tert-butylphenoxy)-3-phenylpropyl]-methylamino]acetate;ethyl 2-(3,5-diphenylpentylamino)acetate;ethyl 2-[methyl-[3-(4-phenoxyphenoxy)-3-phenylpropyl]amino]acetate;ethyl 2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]amino]acetate;hydrochloride.

Molecular Properties

Compound Name2-[3,3-bis(4-phenoxyphenyl)propyl-methylamino]acetic acid;ethyl 2-[3,3-bis(4-phenoxyphenyl)propyl-methylamino]acetate;ethyl 2-[[3-(4-tert-butylphenoxy)-3-phenylpropyl]-methylamino]acetate;ethyl 2-(3,5-diphenylpentylamino)acetate;ethyl 2-[methyl-[3-(4-phenoxyphenoxy)-3-phenylpropyl]amino]acetate;ethyl 2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]amino]acetate;hydrochloride
PubChem CID158459576
Molecular FormulaC160H180ClF3N6O21
Molecular Weight2615.67 g/mol
Exact Mass2613.28
IUPAC Name2-[3,3-bis(4-phenoxyphenyl)propyl-methylamino]acetic acid;ethyl 2-[3,3-bis(4-phenoxyphenyl)propyl-methylamino]acetate;ethyl 2-[[3-(4-tert-butylphenoxy)-3-phenylpropyl]-methylamino]acetate;ethyl 2-(3,5-diphenylpentylamino)acetate;ethyl 2-[methyl-[3-(4-phenoxyphenoxy)-3-phenylpropyl]amino]acetate;ethyl 2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]amino]acetate;hydrochloride
SMILESCCOC(=O)CN(C)CCC(Oc1ccc(C(C)(C)C)cc1)c1ccccc1.CCOC(=O)CN(C)CCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)c1ccccc1.CCOC(=O)CN(C)CCC(Oc1ccc(Oc2ccccc2)cc1)c1ccccc1.CCOC(=O)CN(C)CCC(c1ccc(Oc2ccccc2)cc1)c1ccc(Oc2ccccc2)cc1.CCOC(=O)CNCCC(CCc1ccccc1)c1ccccc1.CN(CCC(c1ccc(Oc2ccccc2)cc1)c1ccc(Oc2ccccc2)cc1)CC(=O)O.Cl
InChIInChI=1S/C32H33NO4.C30H29NO4.C27H28F3NO4.C26H29NO4.C24H33NO3.C21H27NO2.ClH/c1-3-35-32(34)24-33(2)23-22-31(25-14-18-29(19-15-25)36-27-10-6-4-7-11-27)26-16-20-30(21-17-26)37-28-12-8-5-9-13-28;1-31(22-30(32)33)21-20-29(23-12-16-27(17-13-23)34-25-8-4-2-5-9-25)24-14-18-28(19-15-24)35-26-10-6-3-7-11-26;1-3-33-26(32)19-31(2)18-17-25(20-7-5-4-6-8-20)35-24-15-13-23(14-16-24)34-22-11-9-21(10-12-22)27(28,29)30;1-3-29-26(28)20-27(2)19-18-25(21-10-6-4-7-11-21)31-24-16-14-23(15-17-24)30-22-12-8-5-9-13-22;1-6-27-23(26)18-25(5)17-16-22(19-10-8-7-9-11-19)28-21-14-12-20(13-15-21)24(2,3)4;1-2-24-21(23)17-22-16-15-20(19-11-7-4-8-12-19)14-13-18-9-5-3-6-10-18;/h4-21,31H,3,22-24H2,1-2H3;2-19,29H,20-22H2,1H3,(H,32,33);4-16,25H,3,17-19H2,1-2H3;4-17,25H,3,18-20H2,1-2H3;7-15,22H,6,16-18H2,1-5H3;3-12,20,22H,2,13-17H2,1H3;1H
InChIKeyGSFVGIYDARSQGU-UHFFFAOYSA-N
XLogP35.44
TPSA280.10 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds64
Heavy Atoms191
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002615.67
LogP ≤ 535.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3,3-bis(4-phenoxyphenyl)propyl-methylamino]acetic acid;ethyl 2-[3,3-bis(4-phenoxyphenyl)propyl-methylamino]acetate;ethyl 2-[[3-(4-tert-butylphenoxy)-3-phenylpropyl]-methylamino]acetate;ethyl 2-(3,5-diphenylpentylamino)acetate;ethyl 2-[methyl-[3-(4-phenoxyphenoxy)-3-phenylpropyl]amino]acetate;ethyl 2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]amino]acetate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-bis(4-phenoxyphenyl)propyl-methylamino]acetic acid;ethyl 2-[3,3-bis(4-phenoxyphenyl)propyl-methylamino]acetate;ethyl 2-[[3-(4-tert-butylphenoxy)-3-phenylpropyl]-methylamino]acetate;ethyl 2-(3,5-diphenylpentylamino)acetate;ethyl 2-[methyl-[3-(4-phenoxyphenoxy)-3-phenylpropyl]amino]acetate;ethyl 2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]amino]acetate;hydrochloride?
The IUPAC name of 2-[3,3-bis(4-phenoxyphenyl)propyl-methylamino]acetic acid;ethyl 2-[3,3-bis(4-phenoxyphenyl)propyl-methylamino]acetate;ethyl 2-[[3-(4-tert-butylphenoxy)-3-phenylpropyl]-methylamino]acetate;ethyl 2-(3,5-diphenylpentylamino)acetate;ethyl 2-[methyl-[3-(4-phenoxyphenoxy)-3-phenylpropyl]amino]acetate;ethyl 2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]amino]acetate;hydrochloride (CID 158459576) is 2-[3,3-bis(4-phenoxyphenyl)propyl-methylamino]acetic acid;ethyl 2-[3,3-bis(4-phenoxyphenyl)propyl-methylamino]acetate;ethyl 2-[[3-(4-tert-butylphenoxy)-3-phenylpropyl]-methylamino]acetate;ethyl 2-(3,5-diphenylpentylamino)acetate;ethyl 2-[methyl-[3-(4-phenoxyphenoxy)-3-phenylpropyl]amino]acetate;ethyl 2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]amino]acetate;hydrochloride.
What is the SMILES notation for 2-[3,3-bis(4-phenoxyphenyl)propyl-methylamino]acetic acid;ethyl 2-[3,3-bis(4-phenoxyphenyl)propyl-methylamino]acetate;ethyl 2-[[3-(4-tert-butylphenoxy)-3-phenylpropyl]-methylamino]acetate;ethyl 2-(3,5-diphenylpentylamino)acetate;ethyl 2-[methyl-[3-(4-phenoxyphenoxy)-3-phenylpropyl]amino]acetate;ethyl 2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]amino]acetate;hydrochloride?
The canonical SMILES for 2-[3,3-bis(4-phenoxyphenyl)propyl-methylamino]acetic acid;ethyl 2-[3,3-bis(4-phenoxyphenyl)propyl-methylamino]acetate;ethyl 2-[[3-(4-tert-butylphenoxy)-3-phenylpropyl]-methylamino]acetate;ethyl 2-(3,5-diphenylpentylamino)acetate;ethyl 2-[methyl-[3-(4-phenoxyphenoxy)-3-phenylpropyl]amino]acetate;ethyl 2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]amino]acetate;hydrochloride is CCOC(=O)CN(C)CCC(Oc1ccc(C(C)(C)C)cc1)c1ccccc1.CCOC(=O)CN(C)CCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)c1ccccc1.CCOC(=O)CN(C)CCC(Oc1ccc(Oc2ccccc2)cc1)c1ccccc1.CCOC(=O)CN(C)CCC(c1ccc(Oc2ccccc2)cc1)c1ccc(Oc2ccccc2)cc1.CCOC(=O)CNCCC(CCc1ccccc1)c1ccccc1.CN(CCC(c1ccc(Oc2ccccc2)cc1)c1ccc(Oc2ccccc2)cc1)CC(=O)O.Cl.
What is the InChIKey of 2-[3,3-bis(4-phenoxyphenyl)propyl-methylamino]acetic acid;ethyl 2-[3,3-bis(4-phenoxyphenyl)propyl-methylamino]acetate;ethyl 2-[[3-(4-tert-butylphenoxy)-3-phenylpropyl]-methylamino]acetate;ethyl 2-(3,5-diphenylpentylamino)acetate;ethyl 2-[methyl-[3-(4-phenoxyphenoxy)-3-phenylpropyl]amino]acetate;ethyl 2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]amino]acetate;hydrochloride?
The InChIKey is GSFVGIYDARSQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO4.C30H29NO4.C27H28F3NO4.C26H29NO4.C24H33NO3.C21H27NO2.ClH/c1-3-35-32(34)24-33(2)23-22-31(25-14-18-29(19-15-25)36-27-10-6-4-7-11-27)26-16-20-30(21-17-26)37-28-12-8-5-9-13-28;1-31(22-30(32)33)21-20-29(23-12-16-27(17-13-23)34-25-8-4-2-5-9-25)24-14-18-28(19-15-24)35-26-10-6-3-7-11-26;1-3-33-26(32)19-31(2)18-17-25(20-7-5-4-6-8-20)35-24-15-13-23(14-16-24)34-22-11-9-21(10-12-22)27(28,29)30;1-3-29-26(28)20-27(2)19-18-25(21-10-6-4-7-11-21)31-24-16-14-23(15-17-24)30-22-12-8-5-9-13-22;1-6-27-23(26)18-25(5)17-16-22(19-10-8-7-9-11-19)28-21-14-12-20(13-15-21)24(2,3)4;1-2-24-21(23)17-22-16-15-20(19-11-7-4-8-12-19)14-13-18-9-5-3-6-10-18;/h4-21,31H,3,22-24H2,1-2H3;2-19,29H,20-22H2,1H3,(H,32,33);4-16,25H,3,17-19H2,1-2H3;4-17,25H,3,18-20H2,1-2H3;7-15,22H,6,16-18H2,1-5H3;3-12,20,22H,2,13-17H2,1H3;1H.
What are the key properties of 2-[3,3-bis(4-phenoxyphenyl)propyl-methylamino]acetic acid;ethyl 2-[3,3-bis(4-phenoxyphenyl)propyl-methylamino]acetate;ethyl 2-[[3-(4-tert-butylphenoxy)-3-phenylpropyl]-methylamino]acetate;ethyl 2-(3,5-diphenylpentylamino)acetate;ethyl 2-[methyl-[3-(4-phenoxyphenoxy)-3-phenylpropyl]amino]acetate;ethyl 2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]amino]acetate;hydrochloride?
2-[3,3-bis(4-phenoxyphenyl)propyl-methylamino]acetic acid;ethyl 2-[3,3-bis(4-phenoxyphenyl)propyl-methylamino]acetate;ethyl 2-[[3-(4-tert-butylphenoxy)-3-phenylpropyl]-methylamino]acetate;ethyl 2-(3,5-diphenylpentylamino)acetate;ethyl 2-[methyl-[3-(4-phenoxyphenoxy)-3-phenylpropyl]amino]acetate;ethyl 2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]amino]acetate;hydrochloride has a molecular weight of 2615.67 g/mol, XLogP of 35.44, 64 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-bis(4-phenoxyphenyl)propyl-methylamino]acetic acid;ethyl 2-[3,3-bis(4-phenoxyphenyl)propyl-methylamino]acetate;ethyl 2-[[3-(4-tert-butylphenoxy)-3-phenylpropyl]-methylamino]acetate;ethyl 2-(3,5-diphenylpentylamino)acetate;ethyl 2-[methyl-[3-(4-phenoxyphenoxy)-3-phenylpropyl]amino]acetate;ethyl 2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]amino]acetate;hydrochloride is sourced from PubChem (CID 158459576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).