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

C20H31NO3 — CID 91710858

IUPACheptyl 5-[benzyl(methyl)amino]-5-oxopentanoate
SMILESCCCCCCCOC(=O)CCCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C20H31NO3/c1-3-4-5-6-10-16-24-20(23)15-11-14-19(22)21(2)17-18-12-8-7-9-13-18/h7-9,12-13H,3-6,10-11,14-17H2,1-2H3
InChIKeyLILVLIMWOPBRGN-UHFFFAOYSA-N
MW333.47 g/mol
LogP4.33
Rot. Bonds12

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

heptyl 5-[benzyl(methyl)amino]-5-oxopentanoate (PubChem CID 91710858) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is heptyl 5-[benzyl(methyl)amino]-5-oxopentanoate.

Molecular Properties

Compound Nameheptyl 5-[benzyl(methyl)amino]-5-oxopentanoate
PubChem CID91710858
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Nameheptyl 5-[benzyl(methyl)amino]-5-oxopentanoate
SMILESCCCCCCCOC(=O)CCCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C20H31NO3/c1-3-4-5-6-10-16-24-20(23)15-11-14-19(22)21(2)17-18-12-8-7-9-13-18/h7-9,12-13H,3-6,10-11,14-17H2,1-2H3
InChIKeyLILVLIMWOPBRGN-UHFFFAOYSA-N
XLogP4.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.33
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 heptyl 5-[benzyl(methyl)amino]-5-oxopentanoate?
The IUPAC name of heptyl 5-[benzyl(methyl)amino]-5-oxopentanoate (CID 91710858) is heptyl 5-[benzyl(methyl)amino]-5-oxopentanoate.
What is the SMILES notation for heptyl 5-[benzyl(methyl)amino]-5-oxopentanoate?
The canonical SMILES for heptyl 5-[benzyl(methyl)amino]-5-oxopentanoate is CCCCCCCOC(=O)CCCC(=O)N(C)Cc1ccccc1.
What is the InChIKey of heptyl 5-[benzyl(methyl)amino]-5-oxopentanoate?
The InChIKey is LILVLIMWOPBRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-3-4-5-6-10-16-24-20(23)15-11-14-19(22)21(2)17-18-12-8-7-9-13-18/h7-9,12-13H,3-6,10-11,14-17H2,1-2H3.
What are the key properties of heptyl 5-[benzyl(methyl)amino]-5-oxopentanoate?
heptyl 5-[benzyl(methyl)amino]-5-oxopentanoate has a molecular weight of 333.47 g/mol, XLogP of 4.33, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 5-[benzyl(methyl)amino]-5-oxopentanoate is sourced from PubChem (CID 91710858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).