[2-oxo-2-(1-phenylbutylamino)ethyl] 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate

C26H34N2O4 — CID 55995069

IUPAC[2-oxo-2-(1-phenylbutylamino)ethyl] 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate
SMILESCCCC(NC(=O)COC(=O)c1ccc(CN2CC(C)OC(C)C2)cc1)c1ccccc1
InChIInChI=1S/C26H34N2O4/c1-4-8-24(22-9-6-5-7-10-22)27-25(29)18-31-26(30)23-13-11-21(12-14-23)17-28-15-19(2)32-20(3)16-28/h5-7,9-14,19-20,24H,4,8,15-18H2,1-3H3,(H,27,29)
InChIKeyDORQAQDUAIDHSN-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.11
Rot. Bonds9

About [2-oxo-2-(1-phenylbutylamino)ethyl] 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate

[2-oxo-2-(1-phenylbutylamino)ethyl] 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate (PubChem CID 55995069) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylbutylamino)ethyl] 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylbutylamino)ethyl] 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate
PubChem CID55995069
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name[2-oxo-2-(1-phenylbutylamino)ethyl] 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate
SMILESCCCC(NC(=O)COC(=O)c1ccc(CN2CC(C)OC(C)C2)cc1)c1ccccc1
InChIInChI=1S/C26H34N2O4/c1-4-8-24(22-9-6-5-7-10-22)27-25(29)18-31-26(30)23-13-11-21(12-14-23)17-28-15-19(2)32-20(3)16-28/h5-7,9-14,19-20,24H,4,8,15-18H2,1-3H3,(H,27,29)
InChIKeyDORQAQDUAIDHSN-UHFFFAOYSA-N
XLogP4.11
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(1-phenylbutylamino)ethyl] 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate with MolForge

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Related Compounds

[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate
CID 7594546
1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7521657
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7888390
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate
CID 7594600
2-(2,6-dimethylmorpholin-4-yl)-N-(1-phenylbutyl)acetamide
CID 86908311
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7519038
N-(2-amino-2-phenylethyl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide;dihydrochloride
CID 119528441
methyl 3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]amino]-3-phenylpropanoate
CID 46483772
[2-(cyclooctylamino)-2-oxoethyl] 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate
CID 55737534
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-amino-4-chlorobenzoate
CID 7594617
(2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-2-phenylacetic acid
CID 124690072
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate
CID 55994942

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylbutylamino)ethyl] 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate?
The IUPAC name of [2-oxo-2-(1-phenylbutylamino)ethyl] 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate (CID 55995069) is [2-oxo-2-(1-phenylbutylamino)ethyl] 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate.
What is the SMILES notation for [2-oxo-2-(1-phenylbutylamino)ethyl] 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate?
The canonical SMILES for [2-oxo-2-(1-phenylbutylamino)ethyl] 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate is CCCC(NC(=O)COC(=O)c1ccc(CN2CC(C)OC(C)C2)cc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylbutylamino)ethyl] 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate?
The InChIKey is DORQAQDUAIDHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-4-8-24(22-9-6-5-7-10-22)27-25(29)18-31-26(30)23-13-11-21(12-14-23)17-28-15-19(2)32-20(3)16-28/h5-7,9-14,19-20,24H,4,8,15-18H2,1-3H3,(H,27,29).
What are the key properties of [2-oxo-2-(1-phenylbutylamino)ethyl] 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate?
[2-oxo-2-(1-phenylbutylamino)ethyl] 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate has a molecular weight of 438.57 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylbutylamino)ethyl] 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate is sourced from PubChem (CID 55995069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).