4-[2-[3-(1-adamantyl)-4-[ethoxy(methoxy)methoxy]phenyl]prop-1-enyl]-N-ethylbenzamide

C32H41NO4 — CID 73412259

IUPAC4-[2-[3-(1-adamantyl)-4-[ethoxy(methoxy)methoxy]phenyl]prop-1-enyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(C=C(C)c2ccc(OC(OC)OCC)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C32H41NO4/c1-5-33-30(34)26-9-7-22(8-10-26)13-21(3)27-11-12-29(37-31(35-4)36-6-2)28(17-27)32-18-23-14-24(19-32)16-25(15-23)20-32/h7-13,17,23-25,31H,5-6,14-16,18-20H2,1-4H3,(H,33,34)
InChIKeyIZIHBRMAINYRHF-UHFFFAOYSA-N
MW503.68 g/mol
LogP6.81
Rot. Bonds10

About 4-[2-[3-(1-adamantyl)-4-[ethoxy(methoxy)methoxy]phenyl]prop-1-enyl]-N-ethylbenzamide

4-[2-[3-(1-adamantyl)-4-[ethoxy(methoxy)methoxy]phenyl]prop-1-enyl]-N-ethylbenzamide (PubChem CID 73412259) has the molecular formula C32H41NO4 and a molecular weight of 503.68 g/mol. Its IUPAC name is 4-[2-[3-(1-adamantyl)-4-[ethoxy(methoxy)methoxy]phenyl]prop-1-enyl]-N-ethylbenzamide.

Molecular Properties

Compound Name4-[2-[3-(1-adamantyl)-4-[ethoxy(methoxy)methoxy]phenyl]prop-1-enyl]-N-ethylbenzamide
PubChem CID73412259
Molecular FormulaC32H41NO4
Molecular Weight503.68 g/mol
Exact Mass503.30
IUPAC Name4-[2-[3-(1-adamantyl)-4-[ethoxy(methoxy)methoxy]phenyl]prop-1-enyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(C=C(C)c2ccc(OC(OC)OCC)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C32H41NO4/c1-5-33-30(34)26-9-7-22(8-10-26)13-21(3)27-11-12-29(37-31(35-4)36-6-2)28(17-27)32-18-23-14-24(19-32)16-25(15-23)20-32/h7-13,17,23-25,31H,5-6,14-16,18-20H2,1-4H3,(H,33,34)
InChIKeyIZIHBRMAINYRHF-UHFFFAOYSA-N
XLogP6.81
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.68
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(1-adamantyl)-4-[ethoxy(methoxy)methoxy]phenyl]prop-1-enyl]-N-ethylbenzamide?
The IUPAC name of 4-[2-[3-(1-adamantyl)-4-[ethoxy(methoxy)methoxy]phenyl]prop-1-enyl]-N-ethylbenzamide (CID 73412259) is 4-[2-[3-(1-adamantyl)-4-[ethoxy(methoxy)methoxy]phenyl]prop-1-enyl]-N-ethylbenzamide.
What is the SMILES notation for 4-[2-[3-(1-adamantyl)-4-[ethoxy(methoxy)methoxy]phenyl]prop-1-enyl]-N-ethylbenzamide?
The canonical SMILES for 4-[2-[3-(1-adamantyl)-4-[ethoxy(methoxy)methoxy]phenyl]prop-1-enyl]-N-ethylbenzamide is CCNC(=O)c1ccc(C=C(C)c2ccc(OC(OC)OCC)c(C34CC5CC(CC(C5)C3)C4)c2)cc1.
What is the InChIKey of 4-[2-[3-(1-adamantyl)-4-[ethoxy(methoxy)methoxy]phenyl]prop-1-enyl]-N-ethylbenzamide?
The InChIKey is IZIHBRMAINYRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41NO4/c1-5-33-30(34)26-9-7-22(8-10-26)13-21(3)27-11-12-29(37-31(35-4)36-6-2)28(17-27)32-18-23-14-24(19-32)16-25(15-23)20-32/h7-13,17,23-25,31H,5-6,14-16,18-20H2,1-4H3,(H,33,34).
What are the key properties of 4-[2-[3-(1-adamantyl)-4-[ethoxy(methoxy)methoxy]phenyl]prop-1-enyl]-N-ethylbenzamide?
4-[2-[3-(1-adamantyl)-4-[ethoxy(methoxy)methoxy]phenyl]prop-1-enyl]-N-ethylbenzamide has a molecular weight of 503.68 g/mol, XLogP of 6.81, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(1-adamantyl)-4-[ethoxy(methoxy)methoxy]phenyl]prop-1-enyl]-N-ethylbenzamide is sourced from PubChem (CID 73412259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).