heptyl 5-oxo-5-(2-phenylpropylamino)pentanoate

C21H33NO3 — CID 91709119

IUPACheptyl 5-oxo-5-(2-phenylpropylamino)pentanoate
SMILESCCCCCCCOC(=O)CCCC(=O)NCC(C)c1ccccc1
InChIInChI=1S/C21H33NO3/c1-3-4-5-6-10-16-25-21(24)15-11-14-20(23)22-17-18(2)19-12-8-7-9-13-19/h7-9,12-13,18H,3-6,10-11,14-17H2,1-2H3,(H,22,23)
InChIKeyGCDDCAOWGDXNSF-UHFFFAOYSA-N
MW347.50 g/mol
LogP4.59
Rot. Bonds13

About heptyl 5-oxo-5-(2-phenylpropylamino)pentanoate

heptyl 5-oxo-5-(2-phenylpropylamino)pentanoate (PubChem CID 91709119) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is heptyl 5-oxo-5-(2-phenylpropylamino)pentanoate.

Molecular Properties

Compound Nameheptyl 5-oxo-5-(2-phenylpropylamino)pentanoate
PubChem CID91709119
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Nameheptyl 5-oxo-5-(2-phenylpropylamino)pentanoate
SMILESCCCCCCCOC(=O)CCCC(=O)NCC(C)c1ccccc1
InChIInChI=1S/C21H33NO3/c1-3-4-5-6-10-16-25-21(24)15-11-14-20(23)22-17-18(2)19-12-8-7-9-13-19/h7-9,12-13,18H,3-6,10-11,14-17H2,1-2H3,(H,22,23)
InChIKeyGCDDCAOWGDXNSF-UHFFFAOYSA-N
XLogP4.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.59
H-Bond Donors ≤ 51
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-oxo-5-(2-phenylpropylamino)pentanoate?
The IUPAC name of heptyl 5-oxo-5-(2-phenylpropylamino)pentanoate (CID 91709119) is heptyl 5-oxo-5-(2-phenylpropylamino)pentanoate.
What is the SMILES notation for heptyl 5-oxo-5-(2-phenylpropylamino)pentanoate?
The canonical SMILES for heptyl 5-oxo-5-(2-phenylpropylamino)pentanoate is CCCCCCCOC(=O)CCCC(=O)NCC(C)c1ccccc1.
What is the InChIKey of heptyl 5-oxo-5-(2-phenylpropylamino)pentanoate?
The InChIKey is GCDDCAOWGDXNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-3-4-5-6-10-16-25-21(24)15-11-14-20(23)22-17-18(2)19-12-8-7-9-13-19/h7-9,12-13,18H,3-6,10-11,14-17H2,1-2H3,(H,22,23).
What are the key properties of heptyl 5-oxo-5-(2-phenylpropylamino)pentanoate?
heptyl 5-oxo-5-(2-phenylpropylamino)pentanoate has a molecular weight of 347.50 g/mol, XLogP of 4.59, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 5-oxo-5-(2-phenylpropylamino)pentanoate is sourced from PubChem (CID 91709119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).