methyl 3-[[[3,5-bis[[(3-methoxycarbonylphenyl)methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]benzoate

C39H45N3O6 — CID 162672924

IUPACmethyl 3-[[[3,5-bis[[(3-methoxycarbonylphenyl)methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNCc2c(C)c(CNCc3cccc(C(=O)OC)c3)c(C)c(CNCc3cccc(C(=O)OC)c3)c2C)c1
InChIInChI=1S/C39H45N3O6/c1-25-34(22-40-19-28-10-7-13-31(16-28)37(43)46-4)26(2)36(24-42-21-30-12-9-15-33(18-30)39(45)48-6)27(3)35(25)23-41-20-29-11-8-14-32(17-29)38(44)47-5/h7-18,40-42H,19-24H2,1-6H3
InChIKeyGGRLRRAAPJLDLD-UHFFFAOYSA-N
MW651.80 g/mol
LogP5.84
Rot. Bonds15

About methyl 3-[[[3,5-bis[[(3-methoxycarbonylphenyl)methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]benzoate

methyl 3-[[[3,5-bis[[(3-methoxycarbonylphenyl)methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]benzoate (PubChem CID 162672924) has the molecular formula C39H45N3O6 and a molecular weight of 651.80 g/mol. Its IUPAC name is methyl 3-[[[3,5-bis[[(3-methoxycarbonylphenyl)methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[[3,5-bis[[(3-methoxycarbonylphenyl)methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]benzoate
PubChem CID162672924
Molecular FormulaC39H45N3O6
Molecular Weight651.80 g/mol
Exact Mass651.33
IUPAC Namemethyl 3-[[[3,5-bis[[(3-methoxycarbonylphenyl)methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNCc2c(C)c(CNCc3cccc(C(=O)OC)c3)c(C)c(CNCc3cccc(C(=O)OC)c3)c2C)c1
InChIInChI=1S/C39H45N3O6/c1-25-34(22-40-19-28-10-7-13-31(16-28)37(43)46-4)26(2)36(24-42-21-30-12-9-15-33(18-30)39(45)48-6)27(3)35(25)23-41-20-29-11-8-14-32(17-29)38(44)47-5/h7-18,40-42H,19-24H2,1-6H3
InChIKeyGGRLRRAAPJLDLD-UHFFFAOYSA-N
XLogP5.84
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.80
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[3,5-bis[[(3-methoxycarbonylphenyl)methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]benzoate?
The IUPAC name of methyl 3-[[[3,5-bis[[(3-methoxycarbonylphenyl)methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]benzoate (CID 162672924) is methyl 3-[[[3,5-bis[[(3-methoxycarbonylphenyl)methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[[3,5-bis[[(3-methoxycarbonylphenyl)methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]benzoate?
The canonical SMILES for methyl 3-[[[3,5-bis[[(3-methoxycarbonylphenyl)methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]benzoate is COC(=O)c1cccc(CNCc2c(C)c(CNCc3cccc(C(=O)OC)c3)c(C)c(CNCc3cccc(C(=O)OC)c3)c2C)c1.
What is the InChIKey of methyl 3-[[[3,5-bis[[(3-methoxycarbonylphenyl)methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]benzoate?
The InChIKey is GGRLRRAAPJLDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N3O6/c1-25-34(22-40-19-28-10-7-13-31(16-28)37(43)46-4)26(2)36(24-42-21-30-12-9-15-33(18-30)39(45)48-6)27(3)35(25)23-41-20-29-11-8-14-32(17-29)38(44)47-5/h7-18,40-42H,19-24H2,1-6H3.
What are the key properties of methyl 3-[[[3,5-bis[[(3-methoxycarbonylphenyl)methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]benzoate?
methyl 3-[[[3,5-bis[[(3-methoxycarbonylphenyl)methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]benzoate has a molecular weight of 651.80 g/mol, XLogP of 5.84, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[3,5-bis[[(3-methoxycarbonylphenyl)methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]benzoate is sourced from PubChem (CID 162672924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).