ethyl 3-[benzyl(methyl)amino]-2-cyclohexyl-3-oxopropanoate

C19H27NO3 — CID 2899015

IUPACethyl 3-[benzyl(methyl)amino]-2-cyclohexyl-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)N(C)Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C19H27NO3/c1-3-23-19(22)17(16-12-8-5-9-13-16)18(21)20(2)14-15-10-6-4-7-11-15/h4,6-7,10-11,16-17H,3,5,8-9,12-14H2,1-2H3
InChIKeyDBTUQAGDZPQWDC-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.40
Rot. Bonds6

About ethyl 3-[benzyl(methyl)amino]-2-cyclohexyl-3-oxopropanoate

ethyl 3-[benzyl(methyl)amino]-2-cyclohexyl-3-oxopropanoate (PubChem CID 2899015) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is ethyl 3-[benzyl(methyl)amino]-2-cyclohexyl-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl(methyl)amino]-2-cyclohexyl-3-oxopropanoate
PubChem CID2899015
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Nameethyl 3-[benzyl(methyl)amino]-2-cyclohexyl-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)N(C)Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C19H27NO3/c1-3-23-19(22)17(16-12-8-5-9-13-16)18(21)20(2)14-15-10-6-4-7-11-15/h4,6-7,10-11,16-17H,3,5,8-9,12-14H2,1-2H3
InChIKeyDBTUQAGDZPQWDC-UHFFFAOYSA-N
XLogP3.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl(methyl)amino]-2-cyclohexyl-3-oxopropanoate?
The IUPAC name of ethyl 3-[benzyl(methyl)amino]-2-cyclohexyl-3-oxopropanoate (CID 2899015) is ethyl 3-[benzyl(methyl)amino]-2-cyclohexyl-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[benzyl(methyl)amino]-2-cyclohexyl-3-oxopropanoate?
The canonical SMILES for ethyl 3-[benzyl(methyl)amino]-2-cyclohexyl-3-oxopropanoate is CCOC(=O)C(C(=O)N(C)Cc1ccccc1)C1CCCCC1.
What is the InChIKey of ethyl 3-[benzyl(methyl)amino]-2-cyclohexyl-3-oxopropanoate?
The InChIKey is DBTUQAGDZPQWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-3-23-19(22)17(16-12-8-5-9-13-16)18(21)20(2)14-15-10-6-4-7-11-15/h4,6-7,10-11,16-17H,3,5,8-9,12-14H2,1-2H3.
What are the key properties of ethyl 3-[benzyl(methyl)amino]-2-cyclohexyl-3-oxopropanoate?
ethyl 3-[benzyl(methyl)amino]-2-cyclohexyl-3-oxopropanoate has a molecular weight of 317.43 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl(methyl)amino]-2-cyclohexyl-3-oxopropanoate is sourced from PubChem (CID 2899015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).