[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate

C23H27NO6 — CID 55364946

IUPAC[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)N(C)C2CCCc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C23H27NO6/c1-24(18-11-7-9-15-8-5-6-10-17(15)18)21(25)14-30-23(26)16-12-19(27-2)22(29-4)20(13-16)28-3/h5-6,8,10,12-13,18H,7,9,11,14H2,1-4H3
InChIKeyNVPHIVGAZUUGGI-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.41
Rot. Bonds7

About [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate

[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate (PubChem CID 55364946) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
PubChem CID55364946
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)N(C)C2CCCc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C23H27NO6/c1-24(18-11-7-9-15-8-5-6-10-17(15)18)21(25)14-30-23(26)16-12-19(27-2)22(29-4)20(13-16)28-3/h5-6,8,10,12-13,18H,7,9,11,14H2,1-4H3
InChIKeyNVPHIVGAZUUGGI-UHFFFAOYSA-N
XLogP3.41
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate (CID 55364946) is [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCC(=O)N(C)C2CCCc3ccccc32)cc(OC)c1OC.
What is the InChIKey of [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The InChIKey is NVPHIVGAZUUGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6/c1-24(18-11-7-9-15-8-5-6-10-17(15)18)21(25)14-30-23(26)16-12-19(27-2)22(29-4)20(13-16)28-3/h5-6,8,10,12-13,18H,7,9,11,14H2,1-4H3.
What are the key properties of [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate?
[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate has a molecular weight of 413.47 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 55364946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).