[2-(cycloheptylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate

C20H29NO6 — CID 4790423

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OCC(=O)NC2CCCCCC2)cc(OC)c1OC
InChIInChI=1S/C20H29NO6/c1-24-16-10-14(11-17(25-2)20(16)26-3)12-19(23)27-13-18(22)21-15-8-6-4-5-7-9-15/h10-11,15H,4-9,12-13H2,1-3H3,(H,21,22)
InChIKeyMDAKFJLAJUKMSC-UHFFFAOYSA-N
MW379.45 g/mol
LogP2.64
Rot. Bonds8

About [2-(cycloheptylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate

[2-(cycloheptylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate (PubChem CID 4790423) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
PubChem CID4790423
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OCC(=O)NC2CCCCCC2)cc(OC)c1OC
InChIInChI=1S/C20H29NO6/c1-24-16-10-14(11-17(25-2)20(16)26-3)12-19(23)27-13-18(22)21-15-8-6-4-5-7-9-15/h10-11,15H,4-9,12-13H2,1-3H3,(H,21,22)
InChIKeyMDAKFJLAJUKMSC-UHFFFAOYSA-N
XLogP2.64
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate (CID 4790423) is [2-(cycloheptylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate is COc1cc(CC(=O)OCC(=O)NC2CCCCCC2)cc(OC)c1OC.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The InChIKey is MDAKFJLAJUKMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO6/c1-24-16-10-14(11-17(25-2)20(16)26-3)12-19(23)27-13-18(22)21-15-8-6-4-5-7-9-15/h10-11,15H,4-9,12-13H2,1-3H3,(H,21,22).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
[2-(cycloheptylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate has a molecular weight of 379.45 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate is sourced from PubChem (CID 4790423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).