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

C22H35NO3 — CID 91710860

IUPACnonyl 5-[benzyl(methyl)amino]-5-oxopentanoate
SMILESCCCCCCCCCOC(=O)CCCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C22H35NO3/c1-3-4-5-6-7-8-12-18-26-22(25)17-13-16-21(24)23(2)19-20-14-10-9-11-15-20/h9-11,14-15H,3-8,12-13,16-19H2,1-2H3
InChIKeyCNEHHHUEYISLOR-UHFFFAOYSA-N
MW361.53 g/mol
LogP5.11
Rot. Bonds14

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

nonyl 5-[benzyl(methyl)amino]-5-oxopentanoate (PubChem CID 91710860) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is nonyl 5-[benzyl(methyl)amino]-5-oxopentanoate.

Molecular Properties

Compound Namenonyl 5-[benzyl(methyl)amino]-5-oxopentanoate
PubChem CID91710860
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Namenonyl 5-[benzyl(methyl)amino]-5-oxopentanoate
SMILESCCCCCCCCCOC(=O)CCCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C22H35NO3/c1-3-4-5-6-7-8-12-18-26-22(25)17-13-16-21(24)23(2)19-20-14-10-9-11-15-20/h9-11,14-15H,3-8,12-13,16-19H2,1-2H3
InChIKeyCNEHHHUEYISLOR-UHFFFAOYSA-N
XLogP5.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 55.11
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 nonyl 5-[benzyl(methyl)amino]-5-oxopentanoate?
The IUPAC name of nonyl 5-[benzyl(methyl)amino]-5-oxopentanoate (CID 91710860) is nonyl 5-[benzyl(methyl)amino]-5-oxopentanoate.
What is the SMILES notation for nonyl 5-[benzyl(methyl)amino]-5-oxopentanoate?
The canonical SMILES for nonyl 5-[benzyl(methyl)amino]-5-oxopentanoate is CCCCCCCCCOC(=O)CCCC(=O)N(C)Cc1ccccc1.
What is the InChIKey of nonyl 5-[benzyl(methyl)amino]-5-oxopentanoate?
The InChIKey is CNEHHHUEYISLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO3/c1-3-4-5-6-7-8-12-18-26-22(25)17-13-16-21(24)23(2)19-20-14-10-9-11-15-20/h9-11,14-15H,3-8,12-13,16-19H2,1-2H3.
What are the key properties of nonyl 5-[benzyl(methyl)amino]-5-oxopentanoate?
nonyl 5-[benzyl(methyl)amino]-5-oxopentanoate has a molecular weight of 361.53 g/mol, XLogP of 5.11, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 5-[benzyl(methyl)amino]-5-oxopentanoate is sourced from PubChem (CID 91710860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).