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

C18H25NO5 — CID 2505074

IUPAC[2-(cyclohexylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NCC2CCCCC2)c(OC)c1
InChIInChI=1S/C18H25NO5/c1-22-14-8-9-15(16(10-14)23-2)18(21)24-12-17(20)19-11-13-6-4-3-5-7-13/h8-10,13H,3-7,11-12H2,1-2H3,(H,19,20)
InChIKeyOMSQRZJYZDTMBD-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.56
Rot. Bonds7

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

[2-(cyclohexylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate (PubChem CID 2505074) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is [2-(cyclohexylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(cyclohexylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate
PubChem CID2505074
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name[2-(cyclohexylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NCC2CCCCC2)c(OC)c1
InChIInChI=1S/C18H25NO5/c1-22-14-8-9-15(16(10-14)23-2)18(21)24-12-17(20)19-11-13-6-4-3-5-7-13/h8-10,13H,3-7,11-12H2,1-2H3,(H,19,20)
InChIKeyOMSQRZJYZDTMBD-UHFFFAOYSA-N
XLogP2.56
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate?
The IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate (CID 2505074) is [2-(cyclohexylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate.
What is the SMILES notation for [2-(cyclohexylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate?
The canonical SMILES for [2-(cyclohexylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate is COc1ccc(C(=O)OCC(=O)NCC2CCCCC2)c(OC)c1.
What is the InChIKey of [2-(cyclohexylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate?
The InChIKey is OMSQRZJYZDTMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-22-14-8-9-15(16(10-14)23-2)18(21)24-12-17(20)19-11-13-6-4-3-5-7-13/h8-10,13H,3-7,11-12H2,1-2H3,(H,19,20).
What are the key properties of [2-(cyclohexylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate?
[2-(cyclohexylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate has a molecular weight of 335.40 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate is sourced from PubChem (CID 2505074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).