ethyl 5-(1-benzylpiperidin-4-yl)-2-imino-3-oxopentanoate

C19H26N2O3 — CID 123568478

IUPACethyl 5-(1-benzylpiperidin-4-yl)-2-imino-3-oxopentanoate
SMILES[H]/N=C(/C(=O)CCC1CCN(Cc2ccccc2)CC1)C(=O)OCC
InChIInChI=1S/C19H26N2O3/c1-2-24-19(23)18(20)17(22)9-8-15-10-12-21(13-11-15)14-16-6-4-3-5-7-16/h3-7,15,20H,2,8-14H2,1H3/b20-18-
InChIKeyHLICNQSAHMLJGP-ZZEZOPTASA-N
MW330.43 g/mol
LogP2.83
Rot. Bonds8

About ethyl 5-(1-benzylpiperidin-4-yl)-2-imino-3-oxopentanoate

ethyl 5-(1-benzylpiperidin-4-yl)-2-imino-3-oxopentanoate (PubChem CID 123568478) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is ethyl 5-(1-benzylpiperidin-4-yl)-2-imino-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(1-benzylpiperidin-4-yl)-2-imino-3-oxopentanoate
PubChem CID123568478
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Nameethyl 5-(1-benzylpiperidin-4-yl)-2-imino-3-oxopentanoate
SMILES[H]/N=C(/C(=O)CCC1CCN(Cc2ccccc2)CC1)C(=O)OCC
InChIInChI=1S/C19H26N2O3/c1-2-24-19(23)18(20)17(22)9-8-15-10-12-21(13-11-15)14-16-6-4-3-5-7-16/h3-7,15,20H,2,8-14H2,1H3/b20-18-
InChIKeyHLICNQSAHMLJGP-ZZEZOPTASA-N
XLogP2.83
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(1-benzylpiperidin-4-yl)amino]-2-oxoacetate
CID 60894842
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ethyl 2-(1-benzylpiperidin-4-yl)sulfanylacetate
CID 11277813
3-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]propanoic acid
CID 62216848
methyl 2-(1-benzylpiperidin-4-yl)ethanimidate;dihydrochloride
CID 14518101
ethyl 3-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]pyrazine-2-carboxylate
CID 14553408
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-2-phenylacetamide
CID 11163946
ethyl N-(1-benzylpiperidin-4-yl)-N-propylcarbamate
CID 19913772
3-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]benzoic acid
CID 122028667
ethyl 1-[(1-benzylpiperidin-4-yl)methyl]pyrazole-4-carboxylate
CID 66570485
ethyl 2-oxo-6-(1-phenylmethoxypiperidin-4-yl)hexanoate
CID 22168407
2-(1-benzylpiperidin-4-yl)ethanamine;dihydrochloride
CID 17221509

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-benzylpiperidin-4-yl)-2-imino-3-oxopentanoate?
The IUPAC name of ethyl 5-(1-benzylpiperidin-4-yl)-2-imino-3-oxopentanoate (CID 123568478) is ethyl 5-(1-benzylpiperidin-4-yl)-2-imino-3-oxopentanoate.
What is the SMILES notation for ethyl 5-(1-benzylpiperidin-4-yl)-2-imino-3-oxopentanoate?
The canonical SMILES for ethyl 5-(1-benzylpiperidin-4-yl)-2-imino-3-oxopentanoate is [H]/N=C(/C(=O)CCC1CCN(Cc2ccccc2)CC1)C(=O)OCC.
What is the InChIKey of ethyl 5-(1-benzylpiperidin-4-yl)-2-imino-3-oxopentanoate?
The InChIKey is HLICNQSAHMLJGP-ZZEZOPTASA-N. The full InChI is InChI=1S/C19H26N2O3/c1-2-24-19(23)18(20)17(22)9-8-15-10-12-21(13-11-15)14-16-6-4-3-5-7-16/h3-7,15,20H,2,8-14H2,1H3/b20-18-.
What are the key properties of ethyl 5-(1-benzylpiperidin-4-yl)-2-imino-3-oxopentanoate?
ethyl 5-(1-benzylpiperidin-4-yl)-2-imino-3-oxopentanoate has a molecular weight of 330.43 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-benzylpiperidin-4-yl)-2-imino-3-oxopentanoate is sourced from PubChem (CID 123568478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).