[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate

C27H29NO6 — CID 16528414

IUPAC[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCC(=O)N(CCc2ccccc2)Cc2ccccc2)cc1OC
InChIInChI=1S/C27H29NO6/c1-31-23-17-25(33-3)24(32-2)16-22(23)27(30)34-19-26(29)28(18-21-12-8-5-9-13-21)15-14-20-10-6-4-7-11-20/h4-13,16-17H,14-15,18-19H2,1-3H3
InChIKeyUDKYMDWBMYMQGI-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.14
Rot. Bonds11

About [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate

[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate (PubChem CID 16528414) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
PubChem CID16528414
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Name[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCC(=O)N(CCc2ccccc2)Cc2ccccc2)cc1OC
InChIInChI=1S/C27H29NO6/c1-31-23-17-25(33-3)24(32-2)16-22(23)27(30)34-19-26(29)28(18-21-12-8-5-9-13-21)15-14-20-10-6-4-7-11-20/h4-13,16-17H,14-15,18-19H2,1-3H3
InChIKeyUDKYMDWBMYMQGI-UHFFFAOYSA-N
XLogP4.14
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The IUPAC name of [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate (CID 16528414) is [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The canonical SMILES for [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate is COc1cc(OC)c(C(=O)OCC(=O)N(CCc2ccccc2)Cc2ccccc2)cc1OC.
What is the InChIKey of [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The InChIKey is UDKYMDWBMYMQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO6/c1-31-23-17-25(33-3)24(32-2)16-22(23)27(30)34-19-26(29)28(18-21-12-8-5-9-13-21)15-14-20-10-6-4-7-11-20/h4-13,16-17H,14-15,18-19H2,1-3H3.
What are the key properties of [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate?
[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate has a molecular weight of 463.53 g/mol, XLogP of 4.14, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 16528414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).