3-benzhydryloxypropyl 2-(3-methylpiperidin-4-ylidene)butanoate

C26H33NO3 — CID 67628654

IUPAC3-benzhydryloxypropyl 2-(3-methylpiperidin-4-ylidene)butanoate
SMILESCCC(C(=O)OCCCOC(c1ccccc1)c1ccccc1)=C1CCNCC1C
InChIInChI=1S/C26H33NO3/c1-3-23(24-15-16-27-19-20(24)2)26(28)30-18-10-17-29-25(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-9,11-14,20,25,27H,3,10,15-19H2,1-2H3
InChIKeySOQQTMSLXQPYCT-UHFFFAOYSA-N
MW407.55 g/mol
LogP5.06
Rot. Bonds9

About 3-benzhydryloxypropyl 2-(3-methylpiperidin-4-ylidene)butanoate

3-benzhydryloxypropyl 2-(3-methylpiperidin-4-ylidene)butanoate (PubChem CID 67628654) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is 3-benzhydryloxypropyl 2-(3-methylpiperidin-4-ylidene)butanoate.

Molecular Properties

Compound Name3-benzhydryloxypropyl 2-(3-methylpiperidin-4-ylidene)butanoate
PubChem CID67628654
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Name3-benzhydryloxypropyl 2-(3-methylpiperidin-4-ylidene)butanoate
SMILESCCC(C(=O)OCCCOC(c1ccccc1)c1ccccc1)=C1CCNCC1C
InChIInChI=1S/C26H33NO3/c1-3-23(24-15-16-27-19-20(24)2)26(28)30-18-10-17-29-25(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-9,11-14,20,25,27H,3,10,15-19H2,1-2H3
InChIKeySOQQTMSLXQPYCT-UHFFFAOYSA-N
XLogP5.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryloxypropyl 2-(3-methylpiperidin-4-ylidene)butanoate?
The IUPAC name of 3-benzhydryloxypropyl 2-(3-methylpiperidin-4-ylidene)butanoate (CID 67628654) is 3-benzhydryloxypropyl 2-(3-methylpiperidin-4-ylidene)butanoate.
What is the SMILES notation for 3-benzhydryloxypropyl 2-(3-methylpiperidin-4-ylidene)butanoate?
The canonical SMILES for 3-benzhydryloxypropyl 2-(3-methylpiperidin-4-ylidene)butanoate is CCC(C(=O)OCCCOC(c1ccccc1)c1ccccc1)=C1CCNCC1C.
What is the InChIKey of 3-benzhydryloxypropyl 2-(3-methylpiperidin-4-ylidene)butanoate?
The InChIKey is SOQQTMSLXQPYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO3/c1-3-23(24-15-16-27-19-20(24)2)26(28)30-18-10-17-29-25(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-9,11-14,20,25,27H,3,10,15-19H2,1-2H3.
What are the key properties of 3-benzhydryloxypropyl 2-(3-methylpiperidin-4-ylidene)butanoate?
3-benzhydryloxypropyl 2-(3-methylpiperidin-4-ylidene)butanoate has a molecular weight of 407.55 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryloxypropyl 2-(3-methylpiperidin-4-ylidene)butanoate is sourced from PubChem (CID 67628654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).