acetylene;(E)-2-(methylamino)-3-[3-[(1E,3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dienyl]phenyl]but-2-enenitrile

C25H26N2 — CID 144777143

IUPACacetylene;(E)-2-(methylamino)-3-[3-[(1E,3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dienyl]phenyl]but-2-enenitrile
SMILESC#C.CN/C(C#N)=C(\C)c1cccc(/C=C/C(C)=C/c2ccccc2C)c1
InChIInChI=1S/C23H24N2.C2H2/c1-17(14-21-10-6-5-8-18(21)2)12-13-20-9-7-11-22(15-20)19(3)23(16-24)25-4;1-2/h5-15,25H,1-4H3;1-2H/b13-12+,17-14+,23-19+;
InChIKeyPCFSDFBBHVJEFZ-KHUKWZKZSA-N
MW354.50 g/mol
LogP5.84
Rot. Bonds5

About acetylene;(E)-2-(methylamino)-3-[3-[(1E,3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dienyl]phenyl]but-2-enenitrile

acetylene;(E)-2-(methylamino)-3-[3-[(1E,3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dienyl]phenyl]but-2-enenitrile (PubChem CID 144777143) has the molecular formula C25H26N2 and a molecular weight of 354.50 g/mol. Its IUPAC name is acetylene;(E)-2-(methylamino)-3-[3-[(1E,3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dienyl]phenyl]but-2-enenitrile.

Molecular Properties

Compound Nameacetylene;(E)-2-(methylamino)-3-[3-[(1E,3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dienyl]phenyl]but-2-enenitrile
PubChem CID144777143
Molecular FormulaC25H26N2
Molecular Weight354.50 g/mol
Exact Mass354.21
IUPAC Nameacetylene;(E)-2-(methylamino)-3-[3-[(1E,3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dienyl]phenyl]but-2-enenitrile
SMILESC#C.CN/C(C#N)=C(\C)c1cccc(/C=C/C(C)=C/c2ccccc2C)c1
InChIInChI=1S/C23H24N2.C2H2/c1-17(14-21-10-6-5-8-18(21)2)12-13-20-9-7-11-22(15-20)19(3)23(16-24)25-4;1-2/h5-15,25H,1-4H3;1-2H/b13-12+,17-14+,23-19+;
InChIKeyPCFSDFBBHVJEFZ-KHUKWZKZSA-N
XLogP5.84
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.50
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

acetylene;(E)-3-[3-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]-2-(methylamino)but-2-enenitrile
CID 144776157
acetylene;(E)-3-[3-[(E)-2-[3-(1,1-difluoroethyl)-4-fluorophenyl]ethenyl]phenyl]-2-(methylamino)but-2-enenitrile
CID 144777093
acetylene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2-(methylamino)pent-2-enenitrile
CID 144776492
acetylene;(E)-2-(methylamino)-3-[3-methyl-5-[(E)-2-thiophen-3-ylethenyl]phenyl]but-2-enenitrile
CID 144776578
1-(2,7-dimethylnona-1,3,5,7-tetraenyl)-2-methylbenzene
CID 123138656
(2E)-2-(methylamino)-3-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]penta-2,4-dienenitrile
CID 144776287
1-methyl-2-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]benzene
CID 143906024
1,2-bis[(1Z,3E)-3-methyl-4-phenylbuta-1,3-dienyl]benzene
CID 56654558
1,2-bis[(1E,3Z)-3-methyl-4-phenylbuta-1,3-dienyl]benzene
CID 56654891
(E)-4-[3-[(3,4-dimethylphenyl)methyl]phenyl]-N-methylpent-3-en-1-yn-3-amine
CID 144775880
ethane;ethene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylphenyl]-2-(methylamino)but-2-enenitrile;propane
CID 144776195
2-[1-(3-methylphenyl)ethylidene]propanedinitrile
CID 86671851

Frequently Asked Questions

What is the IUPAC name of acetylene;(E)-2-(methylamino)-3-[3-[(1E,3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dienyl]phenyl]but-2-enenitrile?
The IUPAC name of acetylene;(E)-2-(methylamino)-3-[3-[(1E,3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dienyl]phenyl]but-2-enenitrile (CID 144777143) is acetylene;(E)-2-(methylamino)-3-[3-[(1E,3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dienyl]phenyl]but-2-enenitrile.
What is the SMILES notation for acetylene;(E)-2-(methylamino)-3-[3-[(1E,3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dienyl]phenyl]but-2-enenitrile?
The canonical SMILES for acetylene;(E)-2-(methylamino)-3-[3-[(1E,3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dienyl]phenyl]but-2-enenitrile is C#C.CN/C(C#N)=C(\C)c1cccc(/C=C/C(C)=C/c2ccccc2C)c1.
What is the InChIKey of acetylene;(E)-2-(methylamino)-3-[3-[(1E,3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dienyl]phenyl]but-2-enenitrile?
The InChIKey is PCFSDFBBHVJEFZ-KHUKWZKZSA-N. The full InChI is InChI=1S/C23H24N2.C2H2/c1-17(14-21-10-6-5-8-18(21)2)12-13-20-9-7-11-22(15-20)19(3)23(16-24)25-4;1-2/h5-15,25H,1-4H3;1-2H/b13-12+,17-14+,23-19+;.
What are the key properties of acetylene;(E)-2-(methylamino)-3-[3-[(1E,3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dienyl]phenyl]but-2-enenitrile?
acetylene;(E)-2-(methylamino)-3-[3-[(1E,3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dienyl]phenyl]but-2-enenitrile has a molecular weight of 354.50 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(E)-2-(methylamino)-3-[3-[(1E,3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dienyl]phenyl]but-2-enenitrile is sourced from PubChem (CID 144777143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).