[4-[ethyl(1-hydroxyethyl)amino]-4-oxobutan-2-yl] 4-propylbenzoate

C18H27NO4 — CID 142769876

IUPAC[4-[ethyl(1-hydroxyethyl)amino]-4-oxobutan-2-yl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)OC(C)CC(=O)N(CC)C(C)O)cc1
InChIInChI=1S/C18H27NO4/c1-5-7-15-8-10-16(11-9-15)18(22)23-13(3)12-17(21)19(6-2)14(4)20/h8-11,13-14,20H,5-7,12H2,1-4H3
InChIKeyIPYSVRUYOXNSLW-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.76
Rot. Bonds8

About [4-[ethyl(1-hydroxyethyl)amino]-4-oxobutan-2-yl] 4-propylbenzoate

[4-[ethyl(1-hydroxyethyl)amino]-4-oxobutan-2-yl] 4-propylbenzoate (PubChem CID 142769876) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is [4-[ethyl(1-hydroxyethyl)amino]-4-oxobutan-2-yl] 4-propylbenzoate.

Molecular Properties

Compound Name[4-[ethyl(1-hydroxyethyl)amino]-4-oxobutan-2-yl] 4-propylbenzoate
PubChem CID142769876
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name[4-[ethyl(1-hydroxyethyl)amino]-4-oxobutan-2-yl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)OC(C)CC(=O)N(CC)C(C)O)cc1
InChIInChI=1S/C18H27NO4/c1-5-7-15-8-10-16(11-9-15)18(22)23-13(3)12-17(21)19(6-2)14(4)20/h8-11,13-14,20H,5-7,12H2,1-4H3
InChIKeyIPYSVRUYOXNSLW-UHFFFAOYSA-N
XLogP2.76
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[ethyl(1-hydroxyethyl)amino]-4-oxobutan-2-yl] 4-propylbenzoate?
The IUPAC name of [4-[ethyl(1-hydroxyethyl)amino]-4-oxobutan-2-yl] 4-propylbenzoate (CID 142769876) is [4-[ethyl(1-hydroxyethyl)amino]-4-oxobutan-2-yl] 4-propylbenzoate.
What is the SMILES notation for [4-[ethyl(1-hydroxyethyl)amino]-4-oxobutan-2-yl] 4-propylbenzoate?
The canonical SMILES for [4-[ethyl(1-hydroxyethyl)amino]-4-oxobutan-2-yl] 4-propylbenzoate is CCCc1ccc(C(=O)OC(C)CC(=O)N(CC)C(C)O)cc1.
What is the InChIKey of [4-[ethyl(1-hydroxyethyl)amino]-4-oxobutan-2-yl] 4-propylbenzoate?
The InChIKey is IPYSVRUYOXNSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-5-7-15-8-10-16(11-9-15)18(22)23-13(3)12-17(21)19(6-2)14(4)20/h8-11,13-14,20H,5-7,12H2,1-4H3.
What are the key properties of [4-[ethyl(1-hydroxyethyl)amino]-4-oxobutan-2-yl] 4-propylbenzoate?
[4-[ethyl(1-hydroxyethyl)amino]-4-oxobutan-2-yl] 4-propylbenzoate has a molecular weight of 321.42 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[ethyl(1-hydroxyethyl)amino]-4-oxobutan-2-yl] 4-propylbenzoate is sourced from PubChem (CID 142769876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).