1-[2-ethyl-4-[(E)-2-(oxan-4-yl)-1-(propan-2-ylideneamino)prop-1-enyl]phenyl]ethanone

C21H29NO2 — CID 177240967

IUPAC1-[2-ethyl-4-[(E)-2-(oxan-4-yl)-1-(propan-2-ylideneamino)prop-1-enyl]phenyl]ethanone
SMILESCCc1cc(/C(N=C(C)C)=C(/C)C2CCOCC2)ccc1C(C)=O
InChIInChI=1S/C21H29NO2/c1-6-17-13-19(7-8-20(17)16(5)23)21(22-14(2)3)15(4)18-9-11-24-12-10-18/h7-8,13,18H,6,9-12H2,1-5H3/b21-15+
InChIKeyIFGAANSVZLSZKE-RCCKNPSSSA-N
MW327.47 g/mol
LogP5.09
Rot. Bonds5

About 1-[2-ethyl-4-[(E)-2-(oxan-4-yl)-1-(propan-2-ylideneamino)prop-1-enyl]phenyl]ethanone

1-[2-ethyl-4-[(E)-2-(oxan-4-yl)-1-(propan-2-ylideneamino)prop-1-enyl]phenyl]ethanone (PubChem CID 177240967) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-[2-ethyl-4-[(E)-2-(oxan-4-yl)-1-(propan-2-ylideneamino)prop-1-enyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-ethyl-4-[(E)-2-(oxan-4-yl)-1-(propan-2-ylideneamino)prop-1-enyl]phenyl]ethanone
PubChem CID177240967
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name1-[2-ethyl-4-[(E)-2-(oxan-4-yl)-1-(propan-2-ylideneamino)prop-1-enyl]phenyl]ethanone
SMILESCCc1cc(/C(N=C(C)C)=C(/C)C2CCOCC2)ccc1C(C)=O
InChIInChI=1S/C21H29NO2/c1-6-17-13-19(7-8-20(17)16(5)23)21(22-14(2)3)15(4)18-9-11-24-12-10-18/h7-8,13,18H,6,9-12H2,1-5H3/b21-15+
InChIKeyIFGAANSVZLSZKE-RCCKNPSSSA-N
XLogP5.09
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-4-[(E)-2-(oxan-4-yl)-1-(propan-2-ylideneamino)prop-1-enyl]phenyl]ethanone?
The IUPAC name of 1-[2-ethyl-4-[(E)-2-(oxan-4-yl)-1-(propan-2-ylideneamino)prop-1-enyl]phenyl]ethanone (CID 177240967) is 1-[2-ethyl-4-[(E)-2-(oxan-4-yl)-1-(propan-2-ylideneamino)prop-1-enyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-ethyl-4-[(E)-2-(oxan-4-yl)-1-(propan-2-ylideneamino)prop-1-enyl]phenyl]ethanone?
The canonical SMILES for 1-[2-ethyl-4-[(E)-2-(oxan-4-yl)-1-(propan-2-ylideneamino)prop-1-enyl]phenyl]ethanone is CCc1cc(/C(N=C(C)C)=C(/C)C2CCOCC2)ccc1C(C)=O.
What is the InChIKey of 1-[2-ethyl-4-[(E)-2-(oxan-4-yl)-1-(propan-2-ylideneamino)prop-1-enyl]phenyl]ethanone?
The InChIKey is IFGAANSVZLSZKE-RCCKNPSSSA-N. The full InChI is InChI=1S/C21H29NO2/c1-6-17-13-19(7-8-20(17)16(5)23)21(22-14(2)3)15(4)18-9-11-24-12-10-18/h7-8,13,18H,6,9-12H2,1-5H3/b21-15+.
What are the key properties of 1-[2-ethyl-4-[(E)-2-(oxan-4-yl)-1-(propan-2-ylideneamino)prop-1-enyl]phenyl]ethanone?
1-[2-ethyl-4-[(E)-2-(oxan-4-yl)-1-(propan-2-ylideneamino)prop-1-enyl]phenyl]ethanone has a molecular weight of 327.47 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-4-[(E)-2-(oxan-4-yl)-1-(propan-2-ylideneamino)prop-1-enyl]phenyl]ethanone is sourced from PubChem (CID 177240967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).