[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methoxybenzoate

C19H25NO4 — CID 17474059

IUPAC[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC(C)C(=O)NCCC2=CCCCC2)c1
InChIInChI=1S/C19H25NO4/c1-14(18(21)20-12-11-15-7-4-3-5-8-15)24-19(22)16-9-6-10-17(13-16)23-2/h6-7,9-10,13-14H,3-5,8,11-12H2,1-2H3,(H,20,21)
InChIKeyQJFRINWCRCWMAI-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.25
Rot. Bonds7

About [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methoxybenzoate

[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methoxybenzoate (PubChem CID 17474059) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methoxybenzoate
PubChem CID17474059
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC(C)C(=O)NCCC2=CCCCC2)c1
InChIInChI=1S/C19H25NO4/c1-14(18(21)20-12-11-15-7-4-3-5-8-15)24-19(22)16-9-6-10-17(13-16)23-2/h6-7,9-10,13-14H,3-5,8,11-12H2,1-2H3,(H,20,21)
InChIKeyQJFRINWCRCWMAI-UHFFFAOYSA-N
XLogP3.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7418280
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 8011368
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 9413786
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7211569
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013356
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7364710
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671540
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7484190
N-[2-(cyclohexen-1-yl)ethyl]-4-(3-methoxyphenyl)-4-oxobutanamide
CID 110407479
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenoxy)propanamide
CID 925253
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methoxyphenoxy)butanamide
CID 43916356
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methoxyphenoxy)butanamide
CID 38007399

Frequently Asked Questions

What is the IUPAC name of [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methoxybenzoate?
The IUPAC name of [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methoxybenzoate (CID 17474059) is [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methoxybenzoate.
What is the SMILES notation for [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methoxybenzoate?
The canonical SMILES for [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methoxybenzoate is COc1cccc(C(=O)OC(C)C(=O)NCCC2=CCCCC2)c1.
What is the InChIKey of [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methoxybenzoate?
The InChIKey is QJFRINWCRCWMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-14(18(21)20-12-11-15-7-4-3-5-8-15)24-19(22)16-9-6-10-17(13-16)23-2/h6-7,9-10,13-14H,3-5,8,11-12H2,1-2H3,(H,20,21).
What are the key properties of [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methoxybenzoate?
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methoxybenzoate has a molecular weight of 331.41 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methoxybenzoate is sourced from PubChem (CID 17474059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).