4-(octanoylamino)-N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide

C25H31N3O2 — CID 129437818

IUPAC4-(octanoylamino)-N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
SMILESCCCCCCCC(=O)Nc1ccc(C(=O)NN=C(C)/C=C/c2ccccc2)cc1
InChIInChI=1S/C25H31N3O2/c1-3-4-5-6-10-13-24(29)26-23-18-16-22(17-19-23)25(30)28-27-20(2)14-15-21-11-8-7-9-12-21/h7-9,11-12,14-19H,3-6,10,13H2,1-2H3,(H,26,29)(H,28,30)/b15-14+,27-20?
InChIKeyBTGWRPVSEIVLKU-AJWWGKSFSA-N
MW405.54 g/mol
LogP5.80
Rot. Bonds11

About 4-(octanoylamino)-N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide

4-(octanoylamino)-N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide (PubChem CID 129437818) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 4-(octanoylamino)-N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name4-(octanoylamino)-N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
PubChem CID129437818
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name4-(octanoylamino)-N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
SMILESCCCCCCCC(=O)Nc1ccc(C(=O)NN=C(C)/C=C/c2ccccc2)cc1
InChIInChI=1S/C25H31N3O2/c1-3-4-5-6-10-13-24(29)26-23-18-16-22(17-19-23)25(30)28-27-20(2)14-15-21-11-8-7-9-12-21/h7-9,11-12,14-19H,3-6,10,13H2,1-2H3,(H,26,29)(H,28,30)/b15-14+,27-20?
InChIKeyBTGWRPVSEIVLKU-AJWWGKSFSA-N
XLogP5.80
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methylbutanoylamino)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 6117811
4-decoxy-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 51064208
4-(butanoylamino)-N-(1,3-diphenylprop-2-enylideneamino)benzamide
CID 3384778
4-(pentanoylamino)-N-(1-phenylhexylideneamino)benzamide
CID 4926193
N-[2-oxo-2-[(2Z)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]ethyl]dodecanamide
CID 6156421
N-[2-oxo-2-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]ethyl]tetradecanamide
CID 51060660
N,N'-bis[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]octanediamide
CID 6321551
N-[4-[(E)-2-phenylethenyl]phenyl]dodecanamide
CID 127035783
N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 724511
4-(dodecanoylamino)-N-phenylbenzamide
CID 5109500
N-[(E)-benzylideneamino]-4-(pentanoylamino)benzamide
CID 6232539
N-(benzylideneamino)-4-(pentanoylamino)benzamide
CID 4926082

Frequently Asked Questions

What is the IUPAC name of 4-(octanoylamino)-N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide?
The IUPAC name of 4-(octanoylamino)-N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide (CID 129437818) is 4-(octanoylamino)-N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide.
What is the SMILES notation for 4-(octanoylamino)-N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide?
The canonical SMILES for 4-(octanoylamino)-N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide is CCCCCCCC(=O)Nc1ccc(C(=O)NN=C(C)/C=C/c2ccccc2)cc1.
What is the InChIKey of 4-(octanoylamino)-N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide?
The InChIKey is BTGWRPVSEIVLKU-AJWWGKSFSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-3-4-5-6-10-13-24(29)26-23-18-16-22(17-19-23)25(30)28-27-20(2)14-15-21-11-8-7-9-12-21/h7-9,11-12,14-19H,3-6,10,13H2,1-2H3,(H,26,29)(H,28,30)/b15-14+,27-20?.
What are the key properties of 4-(octanoylamino)-N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide?
4-(octanoylamino)-N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide has a molecular weight of 405.54 g/mol, XLogP of 5.80, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(octanoylamino)-N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide is sourced from PubChem (CID 129437818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).