2-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetyl]oxyethyl-trimethylazanium;1-ethoxycarbonyloxyethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;ethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;propyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate

C123H150N9O19+ — CID 161109331

IUPAC2-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetyl]oxyethyl-trimethylazanium;1-ethoxycarbonyloxyethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;ethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;propyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate
SMILESCCCOC(=O)Cc1ccc(OC)c(-c2ccc(C)cc2CN(CC)C(=O)NCc2ccccc2)c1.CCN(Cc1cc(C)ccc1-c1cc(CC(=O)OCC[N+](C)(C)C)ccc1OC)C(=O)NCc1ccccc1.CCOC(=O)Cc1ccc(OC)c(-c2ccc(C)cc2CN(CC)C(=O)NCc2ccccc2)c1.CCOC(=O)OC(C)OC(=O)Cc1ccc(OC)c(-c2ccc(C)cc2CN(CC)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C32H41N3O4.C32H38N2O7.C30H36N2O4.C29H34N2O4/c1-7-34(32(37)33-22-25-11-9-8-10-12-25)23-27-19-24(2)13-15-28(27)29-20-26(14-16-30(29)38-6)21-31(36)39-18-17-35(3,4)5;1-6-34(31(36)33-20-24-11-9-8-10-12-24)21-26-17-22(3)13-15-27(26)28-18-25(14-16-29(28)38-5)19-30(35)40-23(4)41-32(37)39-7-2;1-5-16-36-29(33)19-24-13-15-28(35-4)27(18-24)26-14-12-22(3)17-25(26)21-32(6-2)30(34)31-20-23-10-8-7-9-11-23;1-5-31(29(33)30-19-22-10-8-7-9-11-22)20-24-16-21(3)12-14-25(24)26-17-23(13-15-27(26)34-4)18-28(32)35-6-2/h8-16,19-20H,7,17-18,21-23H2,1-6H3;8-18,23H,6-7,19-21H2,1-5H3,(H,33,36);7-15,17-18H,5-6,16,19-21H2,1-4H3,(H,31,34);7-17H,5-6,18-20H2,1-4H3,(H,30,33)/p+1
InChIKeyUJMHUDCGTFOGDK-UHFFFAOYSA-O
MW2058.60 g/mol
LogP22.61
Rot. Bonds45

About 2-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetyl]oxyethyl-trimethylazanium;1-ethoxycarbonyloxyethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;ethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;propyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate

2-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetyl]oxyethyl-trimethylazanium;1-ethoxycarbonyloxyethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;ethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;propyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate (PubChem CID 161109331) has the molecular formula C123H150N9O19+ and a molecular weight of 2058.60 g/mol. Its IUPAC name is 2-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetyl]oxyethyl-trimethylazanium;1-ethoxycarbonyloxyethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;ethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;propyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Name2-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetyl]oxyethyl-trimethylazanium;1-ethoxycarbonyloxyethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;ethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;propyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate
PubChem CID161109331
Molecular FormulaC123H150N9O19+
Molecular Weight2058.60 g/mol
Exact Mass2057.10
IUPAC Name2-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetyl]oxyethyl-trimethylazanium;1-ethoxycarbonyloxyethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;ethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;propyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate
SMILESCCCOC(=O)Cc1ccc(OC)c(-c2ccc(C)cc2CN(CC)C(=O)NCc2ccccc2)c1.CCN(Cc1cc(C)ccc1-c1cc(CC(=O)OCC[N+](C)(C)C)ccc1OC)C(=O)NCc1ccccc1.CCOC(=O)Cc1ccc(OC)c(-c2ccc(C)cc2CN(CC)C(=O)NCc2ccccc2)c1.CCOC(=O)OC(C)OC(=O)Cc1ccc(OC)c(-c2ccc(C)cc2CN(CC)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C32H41N3O4.C32H38N2O7.C30H36N2O4.C29H34N2O4/c1-7-34(32(37)33-22-25-11-9-8-10-12-25)23-27-19-24(2)13-15-28(27)29-20-26(14-16-30(29)38-6)21-31(36)39-18-17-35(3,4)5;1-6-34(31(36)33-20-24-11-9-8-10-12-24)21-26-17-22(3)13-15-27(26)28-18-25(14-16-29(28)38-5)19-30(35)40-23(4)41-32(37)39-7-2;1-5-16-36-29(33)19-24-13-15-28(35-4)27(18-24)26-14-12-22(3)17-25(26)21-32(6-2)30(34)31-20-23-10-8-7-9-11-23;1-5-31(29(33)30-19-22-10-8-7-9-11-22)20-24-16-21(3)12-14-25(24)26-17-23(13-15-27(26)34-4)18-28(32)35-6-2/h8-16,19-20H,7,17-18,21-23H2,1-6H3;8-18,23H,6-7,19-21H2,1-5H3,(H,33,36);7-15,17-18H,5-6,16,19-21H2,1-4H3,(H,31,34);7-17H,5-6,18-20H2,1-4H3,(H,30,33)/p+1
InChIKeyUJMHUDCGTFOGDK-UHFFFAOYSA-O
XLogP22.61
TPSA307.01 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds45
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002058.60
LogP ≤ 522.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetyl]oxyethyl-trimethylazanium;1-ethoxycarbonyloxyethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;ethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;propyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate with MolForge

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Related Compounds

2-[3-[2-[[[benzyl(ethyl)carbamoyl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148876
2-[3-[2-[[ethyl(pyridin-3-ylmethylcarbamoyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58149157
ethyl 2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate
CID 58149305
2-amino-3-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxypropanoic acid
CID 70795604
[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxidanium
CID 148811020
2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-5-ethylphenyl]-4-methoxyphenyl]acetic acid
CID 142785786
ethyl 2-[4-methoxy-3-[4-methyl-2-(phenoxymethyl)phenyl]phenyl]acetate
CID 58460068
2-[3-[2-[[ethyl(2-methylpropanoyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148904
ethyl 2-[3-[2-[[ethyl-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 70985732
methyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-5-chlorophenyl]acetate
CID 58149019
2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66606901
ethyl 2-[3-[2-[(benzylcarbamoylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 66606742

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetyl]oxyethyl-trimethylazanium;1-ethoxycarbonyloxyethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;ethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;propyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate?
The IUPAC name of 2-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetyl]oxyethyl-trimethylazanium;1-ethoxycarbonyloxyethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;ethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;propyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate (CID 161109331) is 2-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetyl]oxyethyl-trimethylazanium;1-ethoxycarbonyloxyethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;ethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;propyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate.
What is the SMILES notation for 2-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetyl]oxyethyl-trimethylazanium;1-ethoxycarbonyloxyethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;ethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;propyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate?
The canonical SMILES for 2-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetyl]oxyethyl-trimethylazanium;1-ethoxycarbonyloxyethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;ethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;propyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate is CCCOC(=O)Cc1ccc(OC)c(-c2ccc(C)cc2CN(CC)C(=O)NCc2ccccc2)c1.CCN(Cc1cc(C)ccc1-c1cc(CC(=O)OCC[N+](C)(C)C)ccc1OC)C(=O)NCc1ccccc1.CCOC(=O)Cc1ccc(OC)c(-c2ccc(C)cc2CN(CC)C(=O)NCc2ccccc2)c1.CCOC(=O)OC(C)OC(=O)Cc1ccc(OC)c(-c2ccc(C)cc2CN(CC)C(=O)NCc2ccccc2)c1.
What is the InChIKey of 2-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetyl]oxyethyl-trimethylazanium;1-ethoxycarbonyloxyethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;ethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;propyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate?
The InChIKey is UJMHUDCGTFOGDK-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H41N3O4.C32H38N2O7.C30H36N2O4.C29H34N2O4/c1-7-34(32(37)33-22-25-11-9-8-10-12-25)23-27-19-24(2)13-15-28(27)29-20-26(14-16-30(29)38-6)21-31(36)39-18-17-35(3,4)5;1-6-34(31(36)33-20-24-11-9-8-10-12-24)21-26-17-22(3)13-15-27(26)28-18-25(14-16-29(28)38-5)19-30(35)40-23(4)41-32(37)39-7-2;1-5-16-36-29(33)19-24-13-15-28(35-4)27(18-24)26-14-12-22(3)17-25(26)21-32(6-2)30(34)31-20-23-10-8-7-9-11-23;1-5-31(29(33)30-19-22-10-8-7-9-11-22)20-24-16-21(3)12-14-25(24)26-17-23(13-15-27(26)34-4)18-28(32)35-6-2/h8-16,19-20H,7,17-18,21-23H2,1-6H3;8-18,23H,6-7,19-21H2,1-5H3,(H,33,36);7-15,17-18H,5-6,16,19-21H2,1-4H3,(H,31,34);7-17H,5-6,18-20H2,1-4H3,(H,30,33)/p+1.
What are the key properties of 2-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetyl]oxyethyl-trimethylazanium;1-ethoxycarbonyloxyethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;ethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;propyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate?
2-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetyl]oxyethyl-trimethylazanium;1-ethoxycarbonyloxyethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;ethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;propyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate has a molecular weight of 2058.60 g/mol, XLogP of 22.61, 45 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetyl]oxyethyl-trimethylazanium;1-ethoxycarbonyloxyethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;ethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;propyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate is sourced from PubChem (CID 161109331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).