[2-(cyclooctylamino)-2-oxoethyl] 2,4,5-trimethoxybenzoate

C20H29NO6 — CID 4033556

IUPAC[2-(cyclooctylamino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCC(=O)NC2CCCCCCC2)cc1OC
InChIInChI=1S/C20H29NO6/c1-24-16-12-18(26-3)17(25-2)11-15(16)20(23)27-13-19(22)21-14-9-7-5-4-6-8-10-14/h11-12,14H,4-10,13H2,1-3H3,(H,21,22)
InChIKeyQQLSKAKZLGCIGU-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.10
Rot. Bonds7

About [2-(cyclooctylamino)-2-oxoethyl] 2,4,5-trimethoxybenzoate

[2-(cyclooctylamino)-2-oxoethyl] 2,4,5-trimethoxybenzoate (PubChem CID 4033556) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is [2-(cyclooctylamino)-2-oxoethyl] 2,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-(cyclooctylamino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
PubChem CID4033556
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Name[2-(cyclooctylamino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCC(=O)NC2CCCCCCC2)cc1OC
InChIInChI=1S/C20H29NO6/c1-24-16-12-18(26-3)17(25-2)11-15(16)20(23)27-13-19(22)21-14-9-7-5-4-6-8-10-14/h11-12,14H,4-10,13H2,1-3H3,(H,21,22)
InChIKeyQQLSKAKZLGCIGU-UHFFFAOYSA-N
XLogP3.10
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-Benzamidoethyl 3,4,5-trimethoxybenzoate
CID 1940983
[2-(Cyclopentylamino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2337903
[2-(Cyclopropylamino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2592182
Methyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-3-methoxybenzoate
CID 3646368
[2-(1-Adamantylamino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 4374201
[2-(Cycloheptylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 4790423
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 5174519
[2-Oxo-2-(3-phenylpropylamino)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 24685868
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide
CID 53231055
N-cycloheptyl-2,4,5-trimethoxybenzamide
CID 912400
N-cyclohexyl-2-[3-(3-methylphenoxy)-4-oxochromen-7-yloxy]acetamide
CID 1192174
[2-(Cyclopropylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2365804

Frequently Asked Questions

What is the IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] 2,4,5-trimethoxybenzoate (CID 4033556) is [2-(cyclooctylamino)-2-oxoethyl] 2,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-(cyclooctylamino)-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The canonical SMILES for [2-(cyclooctylamino)-2-oxoethyl] 2,4,5-trimethoxybenzoate is COc1cc(OC)c(C(=O)OCC(=O)NC2CCCCCCC2)cc1OC.
What is the InChIKey of [2-(cyclooctylamino)-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The InChIKey is QQLSKAKZLGCIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO6/c1-24-16-12-18(26-3)17(25-2)11-15(16)20(23)27-13-19(22)21-14-9-7-5-4-6-8-10-14/h11-12,14H,4-10,13H2,1-3H3,(H,21,22).
What are the key properties of [2-(cyclooctylamino)-2-oxoethyl] 2,4,5-trimethoxybenzoate?
[2-(cyclooctylamino)-2-oxoethyl] 2,4,5-trimethoxybenzoate has a molecular weight of 379.45 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclooctylamino)-2-oxoethyl] 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 4033556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).