[(E)-1-[4-(ethylamino)-3-[3-(2-methylbenzoyl)phenyl]phenyl]ethylideneamino] acetate

C26H26N2O3 — CID 118601522

IUPAC[(E)-1-[4-(ethylamino)-3-[3-(2-methylbenzoyl)phenyl]phenyl]ethylideneamino] acetate
SMILESCCNc1ccc(/C(C)=N/OC(C)=O)cc1-c1cccc(C(=O)c2ccccc2C)c1
InChIInChI=1S/C26H26N2O3/c1-5-27-25-14-13-20(18(3)28-31-19(4)29)16-24(25)21-10-8-11-22(15-21)26(30)23-12-7-6-9-17(23)2/h6-16,27H,5H2,1-4H3/b28-18+
InChIKeyAZLIJBPFZCSJSS-MTDXEUNCSA-N
MW414.51 g/mol
LogP5.61
Rot. Bonds7

About [(E)-1-[4-(ethylamino)-3-[3-(2-methylbenzoyl)phenyl]phenyl]ethylideneamino] acetate

[(E)-1-[4-(ethylamino)-3-[3-(2-methylbenzoyl)phenyl]phenyl]ethylideneamino] acetate (PubChem CID 118601522) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is [(E)-1-[4-(ethylamino)-3-[3-(2-methylbenzoyl)phenyl]phenyl]ethylideneamino] acetate.

Molecular Properties

Compound Name[(E)-1-[4-(ethylamino)-3-[3-(2-methylbenzoyl)phenyl]phenyl]ethylideneamino] acetate
PubChem CID118601522
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name[(E)-1-[4-(ethylamino)-3-[3-(2-methylbenzoyl)phenyl]phenyl]ethylideneamino] acetate
SMILESCCNc1ccc(/C(C)=N/OC(C)=O)cc1-c1cccc(C(=O)c2ccccc2C)c1
InChIInChI=1S/C26H26N2O3/c1-5-27-25-14-13-20(18(3)28-31-19(4)29)16-24(25)21-10-8-11-22(15-21)26(30)23-12-7-6-9-17(23)2/h6-16,27H,5H2,1-4H3/b28-18+
InChIKeyAZLIJBPFZCSJSS-MTDXEUNCSA-N
XLogP5.61
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]ethylideneamino] acetate
CID 118371864
ethane;[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate
CID 144561442
[(Z)-1-(2-methylphenyl)ethylideneamino] acetate
CID 118122967
[(E)-1-[6-(2-methylbenzoyl)-9-(4-nitrophenyl)carbazol-3-yl]ethylideneamino] acetate
CID 162463758
[[1-[4-[N-[4-[N-acetyloxy-C-(N-acetyloxy-C-methylcarbonimidoyl)carbonimidoyl]phenyl]-4-(2-methylbenzoyl)anilino]phenyl]-1-acetyloxyiminopropan-2-ylidene]amino] acetate
CID 76742406
[1-(7-benzoyl-9,9-diethylfluoren-2-yl)ethylideneamino] acetate;[[(7-chloro-9,9-diethylfluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate;[[(7-chloro-9,9-dimethylfluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate;[1-(7-chloro-9,9-dipropylfluoren-2-yl)ethylideneamino] acetate;[[(7-chloro-9,9-dipropylfluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate;[1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]ethylideneamino] acetate
CID 161249795
[(Z)-1-[6-(2,4-dimethylbenzoyl)-9-ethylcarbazol-3-yl]ethylideneamino] acetate
CID 91545614
[(E)-[[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-(4-nitrophenyl)methylidene]amino] acetate
CID 134392058
[(E)-1-[6-(2,4-dimethylbenzoyl)-9-methylcarbazol-3-yl]ethylideneamino] acetate
CID 153428079
[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]hex-4-ynylideneamino] acetate
CID 58122004
[(E)-1-phenylethylideneamino] acetate
CID 5392489
[[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate
CID 123819915

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[4-(ethylamino)-3-[3-(2-methylbenzoyl)phenyl]phenyl]ethylideneamino] acetate?
The IUPAC name of [(E)-1-[4-(ethylamino)-3-[3-(2-methylbenzoyl)phenyl]phenyl]ethylideneamino] acetate (CID 118601522) is [(E)-1-[4-(ethylamino)-3-[3-(2-methylbenzoyl)phenyl]phenyl]ethylideneamino] acetate.
What is the SMILES notation for [(E)-1-[4-(ethylamino)-3-[3-(2-methylbenzoyl)phenyl]phenyl]ethylideneamino] acetate?
The canonical SMILES for [(E)-1-[4-(ethylamino)-3-[3-(2-methylbenzoyl)phenyl]phenyl]ethylideneamino] acetate is CCNc1ccc(/C(C)=N/OC(C)=O)cc1-c1cccc(C(=O)c2ccccc2C)c1.
What is the InChIKey of [(E)-1-[4-(ethylamino)-3-[3-(2-methylbenzoyl)phenyl]phenyl]ethylideneamino] acetate?
The InChIKey is AZLIJBPFZCSJSS-MTDXEUNCSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-5-27-25-14-13-20(18(3)28-31-19(4)29)16-24(25)21-10-8-11-22(15-21)26(30)23-12-7-6-9-17(23)2/h6-16,27H,5H2,1-4H3/b28-18+.
What are the key properties of [(E)-1-[4-(ethylamino)-3-[3-(2-methylbenzoyl)phenyl]phenyl]ethylideneamino] acetate?
[(E)-1-[4-(ethylamino)-3-[3-(2-methylbenzoyl)phenyl]phenyl]ethylideneamino] acetate has a molecular weight of 414.51 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[4-(ethylamino)-3-[3-(2-methylbenzoyl)phenyl]phenyl]ethylideneamino] acetate is sourced from PubChem (CID 118601522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).