ethyl 3-[4-(6-aminohexanoyl)phenyl]propanoate

C17H25NO3 — CID 13051285

IUPACethyl 3-[4-(6-aminohexanoyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C(=O)CCCCCN)cc1
InChIInChI=1S/C17H25NO3/c1-2-21-17(20)12-9-14-7-10-15(11-8-14)16(19)6-4-3-5-13-18/h7-8,10-11H,2-6,9,12-13,18H2,1H3
InChIKeyJKXCUDWENHAXCD-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.88
Rot. Bonds10

About ethyl 3-[4-(6-aminohexanoyl)phenyl]propanoate

ethyl 3-[4-(6-aminohexanoyl)phenyl]propanoate (PubChem CID 13051285) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is ethyl 3-[4-(6-aminohexanoyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(6-aminohexanoyl)phenyl]propanoate
PubChem CID13051285
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nameethyl 3-[4-(6-aminohexanoyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C(=O)CCCCCN)cc1
InChIInChI=1S/C17H25NO3/c1-2-21-17(20)12-9-14-7-10-15(11-8-14)16(19)6-4-3-5-13-18/h7-8,10-11H,2-6,9,12-13,18H2,1H3
InChIKeyJKXCUDWENHAXCD-UHFFFAOYSA-N
XLogP2.88
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl 3-[4-(6-aminohexanoyl)phenyl]propanoate?
The IUPAC name of ethyl 3-[4-(6-aminohexanoyl)phenyl]propanoate (CID 13051285) is ethyl 3-[4-(6-aminohexanoyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-(6-aminohexanoyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-(6-aminohexanoyl)phenyl]propanoate is CCOC(=O)CCc1ccc(C(=O)CCCCCN)cc1.
What is the InChIKey of ethyl 3-[4-(6-aminohexanoyl)phenyl]propanoate?
The InChIKey is JKXCUDWENHAXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-2-21-17(20)12-9-14-7-10-15(11-8-14)16(19)6-4-3-5-13-18/h7-8,10-11H,2-6,9,12-13,18H2,1H3.
What are the key properties of ethyl 3-[4-(6-aminohexanoyl)phenyl]propanoate?
ethyl 3-[4-(6-aminohexanoyl)phenyl]propanoate has a molecular weight of 291.39 g/mol, XLogP of 2.88, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(6-aminohexanoyl)phenyl]propanoate is sourced from PubChem (CID 13051285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).