[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate

C25H29NO4 — CID 18272072

IUPAC[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate
SMILESCC(OC(=O)c1ccccc1COc1ccccc1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C25H29NO4/c1-19(24(27)26-17-16-20-10-4-2-5-11-20)30-25(28)23-15-9-8-12-21(23)18-29-22-13-6-3-7-14-22/h3,6-10,12-15,19H,2,4-5,11,16-18H2,1H3,(H,26,27)
InChIKeyLUMUAOJMTRRQCY-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.82
Rot. Bonds9

About [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate

[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate (PubChem CID 18272072) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate.

Molecular Properties

Compound Name[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate
PubChem CID18272072
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate
SMILESCC(OC(=O)c1ccccc1COc1ccccc1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C25H29NO4/c1-19(24(27)26-17-16-20-10-4-2-5-11-20)30-25(28)23-15-9-8-12-21(23)18-29-22-13-6-3-7-14-22/h3,6-10,12-15,19H,2,4-5,11,16-18H2,1H3,(H,26,27)
InChIKeyLUMUAOJMTRRQCY-UHFFFAOYSA-N
XLogP4.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.82
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

[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477025
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7211569
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 18078141
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methoxybenzoate
CID 17474059
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066726
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 3882683
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 9413786
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7364710
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] quinoxaline-2-carboxylate
CID 42884187
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568062
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7504788
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671540

Frequently Asked Questions

What is the IUPAC name of [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate?
The IUPAC name of [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate (CID 18272072) is [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate.
What is the SMILES notation for [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate?
The canonical SMILES for [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate is CC(OC(=O)c1ccccc1COc1ccccc1)C(=O)NCCC1=CCCCC1.
What is the InChIKey of [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate?
The InChIKey is LUMUAOJMTRRQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4/c1-19(24(27)26-17-16-20-10-4-2-5-11-20)30-25(28)23-15-9-8-12-21(23)18-29-22-13-6-3-7-14-22/h3,6-10,12-15,19H,2,4-5,11,16-18H2,1H3,(H,26,27).
What are the key properties of [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate?
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate has a molecular weight of 407.51 g/mol, XLogP of 4.82, 9 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] 2-(phenoxymethyl)benzoate is sourced from PubChem (CID 18272072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).