[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate

C18H26ClNO5 — CID 8603349

IUPAC[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate
SMILESCCCCOc1c(Cl)cc(C(=O)O[C@H](C)C(=O)NCC)cc1OCC
InChIInChI=1S/C18H26ClNO5/c1-5-8-9-24-16-14(19)10-13(11-15(16)23-7-3)18(22)25-12(4)17(21)20-6-2/h10-12H,5-9H2,1-4H3,(H,20,21)/t12-/m1/s1
InChIKeyWJAQTVQPEJCTHP-GFCCVEGCSA-N
MW371.86 g/mol
LogP3.60
Rot. Bonds10

About [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate

[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate (PubChem CID 8603349) has the molecular formula C18H26ClNO5 and a molecular weight of 371.86 g/mol. Its IUPAC name is [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate
PubChem CID8603349
Molecular FormulaC18H26ClNO5
Molecular Weight371.86 g/mol
Exact Mass371.15
IUPAC Name[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate
SMILESCCCCOc1c(Cl)cc(C(=O)O[C@H](C)C(=O)NCC)cc1OCC
InChIInChI=1S/C18H26ClNO5/c1-5-8-9-24-16-14(19)10-13(11-15(16)23-7-3)18(22)25-12(4)17(21)20-6-2/h10-12H,5-9H2,1-4H3,(H,20,21)/t12-/m1/s1
InChIKeyWJAQTVQPEJCTHP-GFCCVEGCSA-N
XLogP3.60
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate
CID 8576938
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate
CID 7684484
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 8958163
(1-amino-1-oxopropan-2-yl) 3-chloro-5-ethoxy-4-propoxybenzoate
CID 6914957
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-methoxybenzoate
CID 7952399
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 18287176
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 43015037
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 8578851
4-butoxy-3-chloro-5-ethoxy-N-(2-hydroxyethyl)benzamide
CID 78783545
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 9417711
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 42972265
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 8600945

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate?
The IUPAC name of [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate (CID 8603349) is [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate.
What is the SMILES notation for [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate?
The canonical SMILES for [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate is CCCCOc1c(Cl)cc(C(=O)O[C@H](C)C(=O)NCC)cc1OCC.
What is the InChIKey of [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate?
The InChIKey is WJAQTVQPEJCTHP-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H26ClNO5/c1-5-8-9-24-16-14(19)10-13(11-15(16)23-7-3)18(22)25-12(4)17(21)20-6-2/h10-12H,5-9H2,1-4H3,(H,20,21)/t12-/m1/s1.
What are the key properties of [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate?
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate has a molecular weight of 371.86 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate is sourced from PubChem (CID 8603349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).