hexyl 5-[benzyl(methyl)amino]-5-oxopentanoate

C19H29NO3 — CID 91710851

IUPAChexyl 5-[benzyl(methyl)amino]-5-oxopentanoate
SMILESCCCCCCOC(=O)CCCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C19H29NO3/c1-3-4-5-9-15-23-19(22)14-10-13-18(21)20(2)16-17-11-7-6-8-12-17/h6-8,11-12H,3-5,9-10,13-16H2,1-2H3
InChIKeyDAAKZBDAHVAIFW-UHFFFAOYSA-N
MW319.44 g/mol
LogP3.94
Rot. Bonds11

About hexyl 5-[benzyl(methyl)amino]-5-oxopentanoate

hexyl 5-[benzyl(methyl)amino]-5-oxopentanoate (PubChem CID 91710851) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is hexyl 5-[benzyl(methyl)amino]-5-oxopentanoate.

Molecular Properties

Compound Namehexyl 5-[benzyl(methyl)amino]-5-oxopentanoate
PubChem CID91710851
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Namehexyl 5-[benzyl(methyl)amino]-5-oxopentanoate
SMILESCCCCCCOC(=O)CCCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C19H29NO3/c1-3-4-5-9-15-23-19(22)14-10-13-18(21)20(2)16-17-11-7-6-8-12-17/h6-8,11-12H,3-5,9-10,13-16H2,1-2H3
InChIKeyDAAKZBDAHVAIFW-UHFFFAOYSA-N
XLogP3.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl 5-[benzyl(methyl)amino]-5-oxopentanoate?
The IUPAC name of hexyl 5-[benzyl(methyl)amino]-5-oxopentanoate (CID 91710851) is hexyl 5-[benzyl(methyl)amino]-5-oxopentanoate.
What is the SMILES notation for hexyl 5-[benzyl(methyl)amino]-5-oxopentanoate?
The canonical SMILES for hexyl 5-[benzyl(methyl)amino]-5-oxopentanoate is CCCCCCOC(=O)CCCC(=O)N(C)Cc1ccccc1.
What is the InChIKey of hexyl 5-[benzyl(methyl)amino]-5-oxopentanoate?
The InChIKey is DAAKZBDAHVAIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-3-4-5-9-15-23-19(22)14-10-13-18(21)20(2)16-17-11-7-6-8-12-17/h6-8,11-12H,3-5,9-10,13-16H2,1-2H3.
What are the key properties of hexyl 5-[benzyl(methyl)amino]-5-oxopentanoate?
hexyl 5-[benzyl(methyl)amino]-5-oxopentanoate has a molecular weight of 319.44 g/mol, XLogP of 3.94, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 5-[benzyl(methyl)amino]-5-oxopentanoate is sourced from PubChem (CID 91710851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).