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

C36H39N3O6 — CID 162675885

IUPACmethyl 3-[[3,5-bis[(3-methoxycarbonylanilino)methyl]-2,4,6-trimethylphenyl]methylamino]benzoate
SMILESCOC(=O)c1cccc(NCc2c(C)c(CNc3cccc(C(=O)OC)c3)c(C)c(CNc3cccc(C(=O)OC)c3)c2C)c1
InChIInChI=1S/C36H39N3O6/c1-22-31(19-37-28-13-7-10-25(16-28)34(40)43-4)23(2)33(21-39-30-15-9-12-27(18-30)36(42)45-6)24(3)32(22)20-38-29-14-8-11-26(17-29)35(41)44-5/h7-18,37-39H,19-21H2,1-6H3
InChIKeyZAEVPPJFFUYPRP-UHFFFAOYSA-N
MW609.72 g/mol
LogP6.81
Rot. Bonds12

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

methyl 3-[[3,5-bis[(3-methoxycarbonylanilino)methyl]-2,4,6-trimethylphenyl]methylamino]benzoate (PubChem CID 162675885) has the molecular formula C36H39N3O6 and a molecular weight of 609.72 g/mol. Its IUPAC name is methyl 3-[[3,5-bis[(3-methoxycarbonylanilino)methyl]-2,4,6-trimethylphenyl]methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3,5-bis[(3-methoxycarbonylanilino)methyl]-2,4,6-trimethylphenyl]methylamino]benzoate
PubChem CID162675885
Molecular FormulaC36H39N3O6
Molecular Weight609.72 g/mol
Exact Mass609.28
IUPAC Namemethyl 3-[[3,5-bis[(3-methoxycarbonylanilino)methyl]-2,4,6-trimethylphenyl]methylamino]benzoate
SMILESCOC(=O)c1cccc(NCc2c(C)c(CNc3cccc(C(=O)OC)c3)c(C)c(CNc3cccc(C(=O)OC)c3)c2C)c1
InChIInChI=1S/C36H39N3O6/c1-22-31(19-37-28-13-7-10-25(16-28)34(40)43-4)23(2)33(21-39-30-15-9-12-27(18-30)36(42)45-6)24(3)32(22)20-38-29-14-8-11-26(17-29)35(41)44-5/h7-18,37-39H,19-21H2,1-6H3
InChIKeyZAEVPPJFFUYPRP-UHFFFAOYSA-N
XLogP6.81
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.72
LogP ≤ 56.81
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-methoxycarbonylanilino)methyl]-2,4,6-trimethylphenyl]methylamino]benzoate?
The IUPAC name of methyl 3-[[3,5-bis[(3-methoxycarbonylanilino)methyl]-2,4,6-trimethylphenyl]methylamino]benzoate (CID 162675885) is methyl 3-[[3,5-bis[(3-methoxycarbonylanilino)methyl]-2,4,6-trimethylphenyl]methylamino]benzoate.
What is the SMILES notation for methyl 3-[[3,5-bis[(3-methoxycarbonylanilino)methyl]-2,4,6-trimethylphenyl]methylamino]benzoate?
The canonical SMILES for methyl 3-[[3,5-bis[(3-methoxycarbonylanilino)methyl]-2,4,6-trimethylphenyl]methylamino]benzoate is COC(=O)c1cccc(NCc2c(C)c(CNc3cccc(C(=O)OC)c3)c(C)c(CNc3cccc(C(=O)OC)c3)c2C)c1.
What is the InChIKey of methyl 3-[[3,5-bis[(3-methoxycarbonylanilino)methyl]-2,4,6-trimethylphenyl]methylamino]benzoate?
The InChIKey is ZAEVPPJFFUYPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O6/c1-22-31(19-37-28-13-7-10-25(16-28)34(40)43-4)23(2)33(21-39-30-15-9-12-27(18-30)36(42)45-6)24(3)32(22)20-38-29-14-8-11-26(17-29)35(41)44-5/h7-18,37-39H,19-21H2,1-6H3.
What are the key properties of methyl 3-[[3,5-bis[(3-methoxycarbonylanilino)methyl]-2,4,6-trimethylphenyl]methylamino]benzoate?
methyl 3-[[3,5-bis[(3-methoxycarbonylanilino)methyl]-2,4,6-trimethylphenyl]methylamino]benzoate has a molecular weight of 609.72 g/mol, XLogP of 6.81, 12 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-methoxycarbonylanilino)methyl]-2,4,6-trimethylphenyl]methylamino]benzoate is sourced from PubChem (CID 162675885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).