N-buta-1,3-dien-2-yl-4-[(3E)-penta-1,3-dien-3-yl]-N-phenylaniline

C21H21N — CID 143865263

IUPACN-buta-1,3-dien-2-yl-4-[(3E)-penta-1,3-dien-3-yl]-N-phenylaniline
SMILESC=CC(=C)N(c1ccccc1)c1ccc(/C(C=C)=C/C)cc1
InChIInChI=1S/C21H21N/c1-5-17(4)22(20-11-9-8-10-12-20)21-15-13-19(14-16-21)18(6-2)7-3/h5-16H,1-2,4H2,3H3/b18-7+
InChIKeyTUIHYFFSENLLQB-CNHKJKLMSA-N
MW287.41 g/mol
LogP6.11
Rot. Bonds6

About N-buta-1,3-dien-2-yl-4-[(3E)-penta-1,3-dien-3-yl]-N-phenylaniline

N-buta-1,3-dien-2-yl-4-[(3E)-penta-1,3-dien-3-yl]-N-phenylaniline (PubChem CID 143865263) has the molecular formula C21H21N and a molecular weight of 287.41 g/mol. Its IUPAC name is N-buta-1,3-dien-2-yl-4-[(3E)-penta-1,3-dien-3-yl]-N-phenylaniline.

Molecular Properties

Compound NameN-buta-1,3-dien-2-yl-4-[(3E)-penta-1,3-dien-3-yl]-N-phenylaniline
PubChem CID143865263
Molecular FormulaC21H21N
Molecular Weight287.41 g/mol
Exact Mass287.17
IUPAC NameN-buta-1,3-dien-2-yl-4-[(3E)-penta-1,3-dien-3-yl]-N-phenylaniline
SMILESC=CC(=C)N(c1ccccc1)c1ccc(/C(C=C)=C/C)cc1
InChIInChI=1S/C21H21N/c1-5-17(4)22(20-11-9-8-10-12-20)21-15-13-19(14-16-21)18(6-2)7-3/h5-16H,1-2,4H2,3H3/b18-7+
InChIKeyTUIHYFFSENLLQB-CNHKJKLMSA-N
XLogP6.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.41
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-buta-1,3-dien-2-yl-4-[(3E)-penta-1,3-dien-3-yl]-N-phenylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-4-[(3Z)-penta-1,3-dien-3-yl]benzene
CID 58174508
ethene;N-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-phenylaniline
CID 145067455
N-phenyl-N-(4-prop-1-en-2-ylphenyl)acetamide
CID 177099731
acetaldehyde;buta-1,3-dien-2-ylbenzene
CID 23325207
1-[3-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]-N-[1-(4-phenylphenyl)ethenyl]ethanimine
CID 142394381
2-(4-buta-1,3-dien-2-ylphenyl)-4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1,3,5-triazine
CID 139475343
N-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-4-methyl-N-(4-phenylphenyl)aniline
CID 143445033
acetonitrile;2-methylsulfanyl-1-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-phenylbenzene
CID 144925358
4-[(3E)-penta-1,3-dien-3-yl]benzenesulfinate
CID 144837495
[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene
CID 12628363
4-cyclohepta-1,4,6-trien-1-yl-N-(4-phenylphenyl)-N-[(3Z,5E)-5-[4-(N-[(E)-prop-1-enyl]anilino)phenyl]hepta-1,3,5-trien-2-yl]aniline;ethane;toluene
CID 145272582
4-[(3E,5E)-6-(N-methylanilino)hepta-1,3,5-trien-3-yl]-N-phenyl-N-[(3E,5Z)-7-phenylhepta-1,3,5-trien-4-yl]aniline
CID 89028101

Frequently Asked Questions

What is the IUPAC name of N-buta-1,3-dien-2-yl-4-[(3E)-penta-1,3-dien-3-yl]-N-phenylaniline?
The IUPAC name of N-buta-1,3-dien-2-yl-4-[(3E)-penta-1,3-dien-3-yl]-N-phenylaniline (CID 143865263) is N-buta-1,3-dien-2-yl-4-[(3E)-penta-1,3-dien-3-yl]-N-phenylaniline.
What is the SMILES notation for N-buta-1,3-dien-2-yl-4-[(3E)-penta-1,3-dien-3-yl]-N-phenylaniline?
The canonical SMILES for N-buta-1,3-dien-2-yl-4-[(3E)-penta-1,3-dien-3-yl]-N-phenylaniline is C=CC(=C)N(c1ccccc1)c1ccc(/C(C=C)=C/C)cc1.
What is the InChIKey of N-buta-1,3-dien-2-yl-4-[(3E)-penta-1,3-dien-3-yl]-N-phenylaniline?
The InChIKey is TUIHYFFSENLLQB-CNHKJKLMSA-N. The full InChI is InChI=1S/C21H21N/c1-5-17(4)22(20-11-9-8-10-12-20)21-15-13-19(14-16-21)18(6-2)7-3/h5-16H,1-2,4H2,3H3/b18-7+.
What are the key properties of N-buta-1,3-dien-2-yl-4-[(3E)-penta-1,3-dien-3-yl]-N-phenylaniline?
N-buta-1,3-dien-2-yl-4-[(3E)-penta-1,3-dien-3-yl]-N-phenylaniline has a molecular weight of 287.41 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dien-2-yl-4-[(3E)-penta-1,3-dien-3-yl]-N-phenylaniline is sourced from PubChem (CID 143865263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).