ethyl 4-[[3-[2,2-bis[3-(4-ethoxycarbonyl-N-methylanilino)propanoyloxymethyl]butoxy]-3-hydroxypropyl]-methylamino]benzoate

C45H61N3O12 — CID 154950666

IUPACethyl 4-[[3-[2,2-bis[3-(4-ethoxycarbonyl-N-methylanilino)propanoyloxymethyl]butoxy]-3-hydroxypropyl]-methylamino]benzoate
SMILESCCOC(=O)c1ccc(N(C)CCC(=O)OCC(CC)(COC(=O)CCN(C)c2ccc(C(=O)OCC)cc2)COC(O)CCN(C)c2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C45H61N3O12/c1-8-45(30-58-39(49)24-27-46(5)36-18-12-33(13-19-36)42(52)55-9-2,31-59-40(50)25-28-47(6)37-20-14-34(15-21-37)43(53)56-10-3)32-60-41(51)26-29-48(7)38-22-16-35(17-23-38)44(54)57-11-4/h12-23,39,49H,8-11,24-32H2,1-7H3
InChIKeyDUNZIQHWORTIDF-UHFFFAOYSA-N
MW835.99 g/mol
LogP5.91
Rot. Bonds26

About ethyl 4-[[3-[2,2-bis[3-(4-ethoxycarbonyl-N-methylanilino)propanoyloxymethyl]butoxy]-3-hydroxypropyl]-methylamino]benzoate

ethyl 4-[[3-[2,2-bis[3-(4-ethoxycarbonyl-N-methylanilino)propanoyloxymethyl]butoxy]-3-hydroxypropyl]-methylamino]benzoate (PubChem CID 154950666) has the molecular formula C45H61N3O12 and a molecular weight of 835.99 g/mol. Its IUPAC name is ethyl 4-[[3-[2,2-bis[3-(4-ethoxycarbonyl-N-methylanilino)propanoyloxymethyl]butoxy]-3-hydroxypropyl]-methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-[2,2-bis[3-(4-ethoxycarbonyl-N-methylanilino)propanoyloxymethyl]butoxy]-3-hydroxypropyl]-methylamino]benzoate
PubChem CID154950666
Molecular FormulaC45H61N3O12
Molecular Weight835.99 g/mol
Exact Mass835.43
IUPAC Nameethyl 4-[[3-[2,2-bis[3-(4-ethoxycarbonyl-N-methylanilino)propanoyloxymethyl]butoxy]-3-hydroxypropyl]-methylamino]benzoate
SMILESCCOC(=O)c1ccc(N(C)CCC(=O)OCC(CC)(COC(=O)CCN(C)c2ccc(C(=O)OCC)cc2)COC(O)CCN(C)c2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C45H61N3O12/c1-8-45(30-58-39(49)24-27-46(5)36-18-12-33(13-19-36)42(52)55-9-2,31-59-40(50)25-28-47(6)37-20-14-34(15-21-37)43(53)56-10-3)32-60-41(51)26-29-48(7)38-22-16-35(17-23-38)44(54)57-11-4/h12-23,39,49H,8-11,24-32H2,1-7H3
InChIKeyDUNZIQHWORTIDF-UHFFFAOYSA-N
XLogP5.91
TPSA170.68 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.99
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze ethyl 4-[[3-[2,2-bis[3-(4-ethoxycarbonyl-N-methylanilino)propanoyloxymethyl]butoxy]-3-hydroxypropyl]-methylamino]benzoate with MolForge

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Related Compounds

ethyl 3-(4-acetyl-N-methylanilino)propanoate
CID 62004461
ethyl 4-[2-hydroxyethyl(methyl)amino]benzoate
CID 10242689
ethyl 4-[2-bromoethyl(methyl)amino]benzoate
CID 57062297
ethyl 4-[2-hydroxypropyl(methyl)amino]benzoate
CID 101131905
ethyl 3-[N-methyl-4-[2-(methylamino)propanoyl]anilino]propanoate
CID 83971821
ethyl 4-[ethyl(2-methylbutan-2-yl)amino]benzoate
CID 70850620
2,2-bis[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]butyl 3-[2-(dimethylamino)ethyl-methylamino]propanoate
CID 59193477
ethyl 4-(diethoxyamino)benzoate
CID 22239273
ethane;ethyl 4-[methyl(propanoyl)amino]benzoate
CID 143419457
ethyl 4-(N-aminoanilino)benzoate
CID 15629747
ethyl 4-[(2-bromo-2-methylpropanoyl)-methylamino]benzoate
CID 101065889
ethyl 4-aminobenzoate
CID 2337

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[2,2-bis[3-(4-ethoxycarbonyl-N-methylanilino)propanoyloxymethyl]butoxy]-3-hydroxypropyl]-methylamino]benzoate?
The IUPAC name of ethyl 4-[[3-[2,2-bis[3-(4-ethoxycarbonyl-N-methylanilino)propanoyloxymethyl]butoxy]-3-hydroxypropyl]-methylamino]benzoate (CID 154950666) is ethyl 4-[[3-[2,2-bis[3-(4-ethoxycarbonyl-N-methylanilino)propanoyloxymethyl]butoxy]-3-hydroxypropyl]-methylamino]benzoate.
What is the SMILES notation for ethyl 4-[[3-[2,2-bis[3-(4-ethoxycarbonyl-N-methylanilino)propanoyloxymethyl]butoxy]-3-hydroxypropyl]-methylamino]benzoate?
The canonical SMILES for ethyl 4-[[3-[2,2-bis[3-(4-ethoxycarbonyl-N-methylanilino)propanoyloxymethyl]butoxy]-3-hydroxypropyl]-methylamino]benzoate is CCOC(=O)c1ccc(N(C)CCC(=O)OCC(CC)(COC(=O)CCN(C)c2ccc(C(=O)OCC)cc2)COC(O)CCN(C)c2ccc(C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 4-[[3-[2,2-bis[3-(4-ethoxycarbonyl-N-methylanilino)propanoyloxymethyl]butoxy]-3-hydroxypropyl]-methylamino]benzoate?
The InChIKey is DUNZIQHWORTIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H61N3O12/c1-8-45(30-58-39(49)24-27-46(5)36-18-12-33(13-19-36)42(52)55-9-2,31-59-40(50)25-28-47(6)37-20-14-34(15-21-37)43(53)56-10-3)32-60-41(51)26-29-48(7)38-22-16-35(17-23-38)44(54)57-11-4/h12-23,39,49H,8-11,24-32H2,1-7H3.
What are the key properties of ethyl 4-[[3-[2,2-bis[3-(4-ethoxycarbonyl-N-methylanilino)propanoyloxymethyl]butoxy]-3-hydroxypropyl]-methylamino]benzoate?
ethyl 4-[[3-[2,2-bis[3-(4-ethoxycarbonyl-N-methylanilino)propanoyloxymethyl]butoxy]-3-hydroxypropyl]-methylamino]benzoate has a molecular weight of 835.99 g/mol, XLogP of 5.91, 26 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[2,2-bis[3-(4-ethoxycarbonyl-N-methylanilino)propanoyloxymethyl]butoxy]-3-hydroxypropyl]-methylamino]benzoate is sourced from PubChem (CID 154950666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).