N-[2-(4-hydroxyphenyl)ethyl]-3,4-dipentoxybenzamide

C25H35NO4 — CID 19363251

IUPACN-[2-(4-hydroxyphenyl)ethyl]-3,4-dipentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)NCCc2ccc(O)cc2)cc1OCCCCC
InChIInChI=1S/C25H35NO4/c1-3-5-7-17-29-23-14-11-21(19-24(23)30-18-8-6-4-2)25(28)26-16-15-20-9-12-22(27)13-10-20/h9-14,19,27H,3-8,15-18H2,1-2H3,(H,26,28)
InChIKeyUNICCORFNJWMAE-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.50
Rot. Bonds14

About N-[2-(4-hydroxyphenyl)ethyl]-3,4-dipentoxybenzamide

N-[2-(4-hydroxyphenyl)ethyl]-3,4-dipentoxybenzamide (PubChem CID 19363251) has the molecular formula C25H35NO4 and a molecular weight of 413.56 g/mol. Its IUPAC name is N-[2-(4-hydroxyphenyl)ethyl]-3,4-dipentoxybenzamide.

Molecular Properties

Compound NameN-[2-(4-hydroxyphenyl)ethyl]-3,4-dipentoxybenzamide
PubChem CID19363251
Molecular FormulaC25H35NO4
Molecular Weight413.56 g/mol
Exact Mass413.26
IUPAC NameN-[2-(4-hydroxyphenyl)ethyl]-3,4-dipentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)NCCc2ccc(O)cc2)cc1OCCCCC
InChIInChI=1S/C25H35NO4/c1-3-5-7-17-29-23-14-11-21(19-24(23)30-18-8-6-4-2)25(28)26-16-15-20-9-12-22(27)13-10-20/h9-14,19,27H,3-8,15-18H2,1-2H3,(H,26,28)
InChIKeyUNICCORFNJWMAE-UHFFFAOYSA-N
XLogP5.50
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.50
H-Bond Donors ≤ 52
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 N-[2-(4-hydroxyphenyl)ethyl]-3,4-dipentoxybenzamide?
The IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-3,4-dipentoxybenzamide (CID 19363251) is N-[2-(4-hydroxyphenyl)ethyl]-3,4-dipentoxybenzamide.
What is the SMILES notation for N-[2-(4-hydroxyphenyl)ethyl]-3,4-dipentoxybenzamide?
The canonical SMILES for N-[2-(4-hydroxyphenyl)ethyl]-3,4-dipentoxybenzamide is CCCCCOc1ccc(C(=O)NCCc2ccc(O)cc2)cc1OCCCCC.
What is the InChIKey of N-[2-(4-hydroxyphenyl)ethyl]-3,4-dipentoxybenzamide?
The InChIKey is UNICCORFNJWMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO4/c1-3-5-7-17-29-23-14-11-21(19-24(23)30-18-8-6-4-2)25(28)26-16-15-20-9-12-22(27)13-10-20/h9-14,19,27H,3-8,15-18H2,1-2H3,(H,26,28).
What are the key properties of N-[2-(4-hydroxyphenyl)ethyl]-3,4-dipentoxybenzamide?
N-[2-(4-hydroxyphenyl)ethyl]-3,4-dipentoxybenzamide has a molecular weight of 413.56 g/mol, XLogP of 5.50, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxyphenyl)ethyl]-3,4-dipentoxybenzamide is sourced from PubChem (CID 19363251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).