N-[[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino]-4-(3-methylbutanoylamino)benzamide

C29H29N3O2 — CID 6117901

IUPACN-[[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino]-4-(3-methylbutanoylamino)benzamide
SMILESCC(C)CC(=O)Nc1ccc(C(=O)NN=C(/C=C/c2ccccc2)/C=C/c2ccccc2)cc1
InChIInChI=1S/C29H29N3O2/c1-22(2)21-28(33)30-26-19-15-25(16-20-26)29(34)32-31-27(17-13-23-9-5-3-6-10-23)18-14-24-11-7-4-8-12-24/h3-20,22H,21H2,1-2H3,(H,30,33)(H,32,34)/b17-13+,18-14+
InChIKeyUYAUSFYKPULYDR-HBKJEHTGSA-N
MW451.57 g/mol
LogP6.18
Rot. Bonds9

About N-[[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino]-4-(3-methylbutanoylamino)benzamide

N-[[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino]-4-(3-methylbutanoylamino)benzamide (PubChem CID 6117901) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino]-4-(3-methylbutanoylamino)benzamide.

Molecular Properties

Compound NameN-[[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino]-4-(3-methylbutanoylamino)benzamide
PubChem CID6117901
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC NameN-[[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino]-4-(3-methylbutanoylamino)benzamide
SMILESCC(C)CC(=O)Nc1ccc(C(=O)NN=C(/C=C/c2ccccc2)/C=C/c2ccccc2)cc1
InChIInChI=1S/C29H29N3O2/c1-22(2)21-28(33)30-26-19-15-25(16-20-26)29(34)32-31-27(17-13-23-9-5-3-6-10-23)18-14-24-11-7-4-8-12-24/h3-20,22H,21H2,1-2H3,(H,30,33)(H,32,34)/b17-13+,18-14+
InChIKeyUYAUSFYKPULYDR-HBKJEHTGSA-N
XLogP6.18
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino]-4-(3-methylbutanoylamino)benzamide with MolForge

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Related Compounds

4-(3-methylbutanoylamino)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 6117811
4-(3-methylbutanoylamino)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide
CID 17234592
N-[(E)-[(Z)-1,3-diphenylprop-2-enylidene]amino]-4-(propanoylamino)benzamide
CID 93028204
4-(3-methylbutanoylamino)-N-(2-phenylethylideneamino)benzamide
CID 4922545
4-(butanoylamino)-N-(1,3-diphenylprop-2-enylideneamino)benzamide
CID 3384778
N-[4-(3-methylbutanoylamino)phenyl]-4-[[(E)-2-phenylethenyl]sulfonylamino]benzamide
CID 33033292
N-methyl-4-[(E)-3-[4-(3-methylbutanoylamino)anilino]-3-oxoprop-1-enyl]benzamide
CID 46556757
4-(octanoylamino)-N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 129437818
4-acetamido-N-(1,3-diphenylprop-2-enylideneamino)benzamide
CID 4510499
4-(3-methylbutanoylamino)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 4924445
N-[(Z)-furan-3-ylmethylideneamino]-4-(3-methylbutanoylamino)benzamide
CID 6231536
4-(3-methylbutanoylamino)-N-propan-2-ylbenzamide
CID 47294536

Frequently Asked Questions

What is the IUPAC name of N-[[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino]-4-(3-methylbutanoylamino)benzamide?
The IUPAC name of N-[[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino]-4-(3-methylbutanoylamino)benzamide (CID 6117901) is N-[[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino]-4-(3-methylbutanoylamino)benzamide.
What is the SMILES notation for N-[[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino]-4-(3-methylbutanoylamino)benzamide?
The canonical SMILES for N-[[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino]-4-(3-methylbutanoylamino)benzamide is CC(C)CC(=O)Nc1ccc(C(=O)NN=C(/C=C/c2ccccc2)/C=C/c2ccccc2)cc1.
What is the InChIKey of N-[[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino]-4-(3-methylbutanoylamino)benzamide?
The InChIKey is UYAUSFYKPULYDR-HBKJEHTGSA-N. The full InChI is InChI=1S/C29H29N3O2/c1-22(2)21-28(33)30-26-19-15-25(16-20-26)29(34)32-31-27(17-13-23-9-5-3-6-10-23)18-14-24-11-7-4-8-12-24/h3-20,22H,21H2,1-2H3,(H,30,33)(H,32,34)/b17-13+,18-14+.
What are the key properties of N-[[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino]-4-(3-methylbutanoylamino)benzamide?
N-[[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino]-4-(3-methylbutanoylamino)benzamide has a molecular weight of 451.57 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino]-4-(3-methylbutanoylamino)benzamide is sourced from PubChem (CID 6117901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).