[[1-ethoxy-2-oxo-2-(4-propylphenyl)ethyl]-methylamino] benzoate

C21H25NO4 — CID 150410870

IUPAC[[1-ethoxy-2-oxo-2-(4-propylphenyl)ethyl]-methylamino] benzoate
SMILESCCCc1ccc(C(=O)C(OCC)N(C)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H25NO4/c1-4-9-16-12-14-17(15-13-16)19(23)20(25-5-2)22(3)26-21(24)18-10-7-6-8-11-18/h6-8,10-15,20H,4-5,9H2,1-3H3
InChIKeyHFTDJOZYEUUIFV-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.89
Rot. Bonds9

About [[1-ethoxy-2-oxo-2-(4-propylphenyl)ethyl]-methylamino] benzoate

[[1-ethoxy-2-oxo-2-(4-propylphenyl)ethyl]-methylamino] benzoate (PubChem CID 150410870) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [[1-ethoxy-2-oxo-2-(4-propylphenyl)ethyl]-methylamino] benzoate.

Molecular Properties

Compound Name[[1-ethoxy-2-oxo-2-(4-propylphenyl)ethyl]-methylamino] benzoate
PubChem CID150410870
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[[1-ethoxy-2-oxo-2-(4-propylphenyl)ethyl]-methylamino] benzoate
SMILESCCCc1ccc(C(=O)C(OCC)N(C)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H25NO4/c1-4-9-16-12-14-17(15-13-16)19(23)20(25-5-2)22(3)26-21(24)18-10-7-6-8-11-18/h6-8,10-15,20H,4-5,9H2,1-3H3
InChIKeyHFTDJOZYEUUIFV-UHFFFAOYSA-N
XLogP3.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(4-propylphenyl)propan-1-one
CID 14770313
benzene;2,2-diethoxy-1-phenylethanone;hydrate
CID 174859350
ethyl 4-hydroxybenzoate;propylbenzene
CID 174891390
[methyl(propyl)amino] benzoate
CID 87875558
2,2-dimethoxy-1-(4-propylphenyl)ethanone
CID 79493319
N-methyl-N-phenyl-4-propylbenzamide
CID 47719630
diphenoxyphosphoryl 4-propylbenzoate
CID 175195259
[(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate
CID 92529627
2-ethoxy-3-oxo-3-phenylpropanoic acid
CID 154323938
2-[methyl(2-phenylethyl)amino]-1-phenylpropan-1-one
CID 65487247
4-(4-propylbenzoyl)oxypentan-2-yl 4-propylbenzoate
CID 66727816
[3-methyl-4-(4-propylbenzoyl)oxypentan-2-yl] 4-propylbenzoate
CID 66727918

Frequently Asked Questions

What is the IUPAC name of [[1-ethoxy-2-oxo-2-(4-propylphenyl)ethyl]-methylamino] benzoate?
The IUPAC name of [[1-ethoxy-2-oxo-2-(4-propylphenyl)ethyl]-methylamino] benzoate (CID 150410870) is [[1-ethoxy-2-oxo-2-(4-propylphenyl)ethyl]-methylamino] benzoate.
What is the SMILES notation for [[1-ethoxy-2-oxo-2-(4-propylphenyl)ethyl]-methylamino] benzoate?
The canonical SMILES for [[1-ethoxy-2-oxo-2-(4-propylphenyl)ethyl]-methylamino] benzoate is CCCc1ccc(C(=O)C(OCC)N(C)OC(=O)c2ccccc2)cc1.
What is the InChIKey of [[1-ethoxy-2-oxo-2-(4-propylphenyl)ethyl]-methylamino] benzoate?
The InChIKey is HFTDJOZYEUUIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-4-9-16-12-14-17(15-13-16)19(23)20(25-5-2)22(3)26-21(24)18-10-7-6-8-11-18/h6-8,10-15,20H,4-5,9H2,1-3H3.
What are the key properties of [[1-ethoxy-2-oxo-2-(4-propylphenyl)ethyl]-methylamino] benzoate?
[[1-ethoxy-2-oxo-2-(4-propylphenyl)ethyl]-methylamino] benzoate has a molecular weight of 355.43 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-ethoxy-2-oxo-2-(4-propylphenyl)ethyl]-methylamino] benzoate is sourced from PubChem (CID 150410870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).