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

C19H29NO4 — CID 142769822

IUPAC[4-[ethyl(1-hydroxyethyl)amino]-4-oxobutan-2-yl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)OC(C)CC(=O)N(CC)C(C)O)cc1
InChIInChI=1S/C19H29NO4/c1-5-7-8-16-9-11-17(12-10-16)19(23)24-14(3)13-18(22)20(6-2)15(4)21/h9-12,14-15,21H,5-8,13H2,1-4H3
InChIKeyHZXNPOVIIBPYGM-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.15
Rot. Bonds9

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

[4-[ethyl(1-hydroxyethyl)amino]-4-oxobutan-2-yl] 4-butylbenzoate (PubChem CID 142769822) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is [4-[ethyl(1-hydroxyethyl)amino]-4-oxobutan-2-yl] 4-butylbenzoate.

Molecular Properties

Compound Name[4-[ethyl(1-hydroxyethyl)amino]-4-oxobutan-2-yl] 4-butylbenzoate
PubChem CID142769822
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name[4-[ethyl(1-hydroxyethyl)amino]-4-oxobutan-2-yl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)OC(C)CC(=O)N(CC)C(C)O)cc1
InChIInChI=1S/C19H29NO4/c1-5-7-8-16-9-11-17(12-10-16)19(23)24-14(3)13-18(22)20(6-2)15(4)21/h9-12,14-15,21H,5-8,13H2,1-4H3
InChIKeyHZXNPOVIIBPYGM-UHFFFAOYSA-N
XLogP3.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.15
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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Related Compounds

[4-[ethyl(1-hydroxyethyl)amino]-4-oxobutan-2-yl] 4-propylbenzoate
CID 142769876
[4-(4-butylbenzoyl)oxy-6-methylheptan-2-yl] 4-butylbenzoate
CID 71268259
[5-(4-butylbenzoyl)oxy-2,6-dimethylheptan-3-yl] 4-butylbenzoate
CID 23125991
4-(4-propylbenzoyl)oxypentan-2-yl 4-propylbenzoate
CID 66727816
[6-(4-butylbenzoyl)oxy-5-methylnonan-4-yl] 4-butylbenzoate
CID 121293643
[5-(4-butylbenzoyl)oxy-4-ethylheptan-3-yl] 4-butylbenzoate
CID 121293577
3-methylbutan-2-yl 4-decylbenzoate
CID 58097056
4-butyl-N,N-diethylbenzamide
CID 60675001
(1-ethoxy-3-methyl-1-oxobutan-2-yl) 4-decylbenzoate
CID 58096530
amino 4-butylbenzoate
CID 68976158
[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-hexylphenyl)benzoate
CID 19810078
[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-octylphenyl)benzoate
CID 19810112

Frequently Asked Questions

What is the IUPAC name of [4-[ethyl(1-hydroxyethyl)amino]-4-oxobutan-2-yl] 4-butylbenzoate?
The IUPAC name of [4-[ethyl(1-hydroxyethyl)amino]-4-oxobutan-2-yl] 4-butylbenzoate (CID 142769822) is [4-[ethyl(1-hydroxyethyl)amino]-4-oxobutan-2-yl] 4-butylbenzoate.
What is the SMILES notation for [4-[ethyl(1-hydroxyethyl)amino]-4-oxobutan-2-yl] 4-butylbenzoate?
The canonical SMILES for [4-[ethyl(1-hydroxyethyl)amino]-4-oxobutan-2-yl] 4-butylbenzoate is CCCCc1ccc(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-butylbenzoate?
The InChIKey is HZXNPOVIIBPYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4/c1-5-7-8-16-9-11-17(12-10-16)19(23)24-14(3)13-18(22)20(6-2)15(4)21/h9-12,14-15,21H,5-8,13H2,1-4H3.
What are the key properties of [4-[ethyl(1-hydroxyethyl)amino]-4-oxobutan-2-yl] 4-butylbenzoate?
[4-[ethyl(1-hydroxyethyl)amino]-4-oxobutan-2-yl] 4-butylbenzoate has a molecular weight of 335.44 g/mol, XLogP of 3.15, 9 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-butylbenzoate is sourced from PubChem (CID 142769822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).