[2-oxo-2-(pentan-3-ylamino)ethyl] 3-chloro-4-ethoxy-5-methoxybenzoate

C17H24ClNO5 — CID 7253728

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Cl)cc(C(=O)OCC(=O)NC(CC)CC)cc1OC
InChIInChI=1S/C17H24ClNO5/c1-5-12(6-2)19-15(20)10-24-17(21)11-8-13(18)16(23-7-3)14(9-11)22-4/h8-9,12H,5-7,10H2,1-4H3,(H,19,20)
InChIKeyRQBIDHVUOKWJKS-UHFFFAOYSA-N
MW357.83 g/mol
LogP3.21
Rot. Bonds9

About [2-oxo-2-(pentan-3-ylamino)ethyl] 3-chloro-4-ethoxy-5-methoxybenzoate

[2-oxo-2-(pentan-3-ylamino)ethyl] 3-chloro-4-ethoxy-5-methoxybenzoate (PubChem CID 7253728) has the molecular formula C17H24ClNO5 and a molecular weight of 357.83 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] 3-chloro-4-ethoxy-5-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
PubChem CID7253728
Molecular FormulaC17H24ClNO5
Molecular Weight357.83 g/mol
Exact Mass357.13
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Cl)cc(C(=O)OCC(=O)NC(CC)CC)cc1OC
InChIInChI=1S/C17H24ClNO5/c1-5-12(6-2)19-15(20)10-24-17(21)11-8-13(18)16(23-7-3)14(9-11)22-4/h8-9,12H,5-7,10H2,1-4H3,(H,19,20)
InChIKeyRQBIDHVUOKWJKS-UHFFFAOYSA-N
XLogP3.21
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.83
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654278
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253748
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253828
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253702
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654496
[2-(4-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654549
[2-(2-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253818
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 41145608
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 7810876
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253813
[2-(2-fluoroanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253841
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 41121106

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-chloro-4-ethoxy-5-methoxybenzoate (CID 7253728) is [2-oxo-2-(pentan-3-ylamino)ethyl] 3-chloro-4-ethoxy-5-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] 3-chloro-4-ethoxy-5-methoxybenzoate is CCOc1c(Cl)cc(C(=O)OCC(=O)NC(CC)CC)cc1OC.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
The InChIKey is RQBIDHVUOKWJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO5/c1-5-12(6-2)19-15(20)10-24-17(21)11-8-13(18)16(23-7-3)14(9-11)22-4/h8-9,12H,5-7,10H2,1-4H3,(H,19,20).
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-chloro-4-ethoxy-5-methoxybenzoate has a molecular weight of 357.83 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-3-ylamino)ethyl] 3-chloro-4-ethoxy-5-methoxybenzoate is sourced from PubChem (CID 7253728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).