[2-(cycloheptylamino)-2-oxoethyl] 2,4-dimethoxybenzoate

C18H25NO5 — CID 2431402

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC2CCCCCC2)c(OC)c1
InChIInChI=1S/C18H25NO5/c1-22-14-9-10-15(16(11-14)23-2)18(21)24-12-17(20)19-13-7-5-3-4-6-8-13/h9-11,13H,3-8,12H2,1-2H3,(H,19,20)
InChIKeyIXDLYXNABPHEDU-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.70
Rot. Bonds6

About [2-(cycloheptylamino)-2-oxoethyl] 2,4-dimethoxybenzoate

[2-(cycloheptylamino)-2-oxoethyl] 2,4-dimethoxybenzoate (PubChem CID 2431402) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 2,4-dimethoxybenzoate
PubChem CID2431402
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC2CCCCCC2)c(OC)c1
InChIInChI=1S/C18H25NO5/c1-22-14-9-10-15(16(11-14)23-2)18(21)24-12-17(20)19-13-7-5-3-4-6-8-13/h9-11,13H,3-8,12H2,1-2H3,(H,19,20)
InChIKeyIXDLYXNABPHEDU-UHFFFAOYSA-N
XLogP2.70
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2,4-dimethoxybenzoate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2,4-dimethoxybenzoate (CID 2431402) is [2-(cycloheptylamino)-2-oxoethyl] 2,4-dimethoxybenzoate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 2,4-dimethoxybenzoate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 2,4-dimethoxybenzoate is COc1ccc(C(=O)OCC(=O)NC2CCCCCC2)c(OC)c1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 2,4-dimethoxybenzoate?
The InChIKey is IXDLYXNABPHEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-22-14-9-10-15(16(11-14)23-2)18(21)24-12-17(20)19-13-7-5-3-4-6-8-13/h9-11,13H,3-8,12H2,1-2H3,(H,19,20).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 2,4-dimethoxybenzoate?
[2-(cycloheptylamino)-2-oxoethyl] 2,4-dimethoxybenzoate has a molecular weight of 335.40 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] 2,4-dimethoxybenzoate is sourced from PubChem (CID 2431402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).