2-[5-[1-[[(4Z)-7-methyl-3-methylideneocta-4,6-dienyl]amino]ethenyl]-6-(3-phenylpropyl)-2-pyridinyl]benzonitrile

C33H35N3 — CID 143621173

IUPAC2-[5-[1-[[(4Z)-7-methyl-3-methylideneocta-4,6-dienyl]amino]ethenyl]-6-(3-phenylpropyl)-2-pyridinyl]benzonitrile
SMILESC=C(/C=C\C=C(C)C)CCNC(=C)c1ccc(-c2ccccc2C#N)nc1CCCc1ccccc1
InChIInChI=1S/C33H35N3/c1-25(2)12-10-13-26(3)22-23-35-27(4)30-20-21-33(31-18-9-8-17-29(31)24-34)36-32(30)19-11-16-28-14-6-5-7-15-28/h5-10,12-15,17-18,20-21,35H,3-4,11,16,19,22-23H2,1-2H3/b13-10-
InChIKeyLHULDZGWDZNTRA-RAXLEYEMSA-N
MW473.66 g/mol
LogP7.82
Rot. Bonds12

About 2-[5-[1-[[(4Z)-7-methyl-3-methylideneocta-4,6-dienyl]amino]ethenyl]-6-(3-phenylpropyl)-2-pyridinyl]benzonitrile

2-[5-[1-[[(4Z)-7-methyl-3-methylideneocta-4,6-dienyl]amino]ethenyl]-6-(3-phenylpropyl)-2-pyridinyl]benzonitrile (PubChem CID 143621173) has the molecular formula C33H35N3 and a molecular weight of 473.66 g/mol. Its IUPAC name is 2-[5-[1-[[(4Z)-7-methyl-3-methylideneocta-4,6-dienyl]amino]ethenyl]-6-(3-phenylpropyl)-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[5-[1-[[(4Z)-7-methyl-3-methylideneocta-4,6-dienyl]amino]ethenyl]-6-(3-phenylpropyl)-2-pyridinyl]benzonitrile
PubChem CID143621173
Molecular FormulaC33H35N3
Molecular Weight473.66 g/mol
Exact Mass473.28
IUPAC Name2-[5-[1-[[(4Z)-7-methyl-3-methylideneocta-4,6-dienyl]amino]ethenyl]-6-(3-phenylpropyl)-2-pyridinyl]benzonitrile
SMILESC=C(/C=C\C=C(C)C)CCNC(=C)c1ccc(-c2ccccc2C#N)nc1CCCc1ccccc1
InChIInChI=1S/C33H35N3/c1-25(2)12-10-13-26(3)22-23-35-27(4)30-20-21-33(31-18-9-8-17-29(31)24-34)36-32(30)19-11-16-28-14-6-5-7-15-28/h5-10,12-15,17-18,20-21,35H,3-4,11,16,19,22-23H2,1-2H3/b13-10-
InChIKeyLHULDZGWDZNTRA-RAXLEYEMSA-N
XLogP7.82
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-[6-[(5E,7Z)-6-fluoro-4-methylidenenona-5,7-dienyl]-5-methyl-2-pyridinyl]benzonitrile;3-methylpent-1-ene;prop-1-ene
CID 143621203
butane;2-[5-but-1-en-2-yl-6-[2-(3-fluorophenyl)ethylamino]-2-pyridinyl]benzonitrile;heptane;2-methylprop-1-ene
CID 143621447
(2S)-2-[[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]propanoic acid
CID 67101602
N-(2-methylprop-2-enyl)-5-phenylpent-1-en-2-amine
CID 172569226
N-[(9Z)-8-methylidene-1-phenyldodeca-9,11-dien-4-yl]acetamide
CID 142043593
2-(6-benzyl-4-hydroxy-5-oxopyrazin-2-yl)benzonitrile
CID 142181643
2-(3-phenylpropylamino)benzonitrile
CID 28580856
N-(3-cyano-2-pyridinyl)-6-phenylhexanamide
CID 86616590
2-cyano-N-(2-phenylethyl)benzenesulfonamide
CID 3500877
ethane;1-fluoro-3-propylbenzene;2-[6-methyl-5-(7-methylidenenon-1-en-3-yl)-2-pyridinyl]benzonitrile
CID 143621259
[(E)-3-methylidenehex-4-enyl]benzene
CID 15074252
2-[[3-cyano-6-(2,4-dimethylphenyl)-2-pyridinyl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 4134464

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[[(4Z)-7-methyl-3-methylideneocta-4,6-dienyl]amino]ethenyl]-6-(3-phenylpropyl)-2-pyridinyl]benzonitrile?
The IUPAC name of 2-[5-[1-[[(4Z)-7-methyl-3-methylideneocta-4,6-dienyl]amino]ethenyl]-6-(3-phenylpropyl)-2-pyridinyl]benzonitrile (CID 143621173) is 2-[5-[1-[[(4Z)-7-methyl-3-methylideneocta-4,6-dienyl]amino]ethenyl]-6-(3-phenylpropyl)-2-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[5-[1-[[(4Z)-7-methyl-3-methylideneocta-4,6-dienyl]amino]ethenyl]-6-(3-phenylpropyl)-2-pyridinyl]benzonitrile?
The canonical SMILES for 2-[5-[1-[[(4Z)-7-methyl-3-methylideneocta-4,6-dienyl]amino]ethenyl]-6-(3-phenylpropyl)-2-pyridinyl]benzonitrile is C=C(/C=C\C=C(C)C)CCNC(=C)c1ccc(-c2ccccc2C#N)nc1CCCc1ccccc1.
What is the InChIKey of 2-[5-[1-[[(4Z)-7-methyl-3-methylideneocta-4,6-dienyl]amino]ethenyl]-6-(3-phenylpropyl)-2-pyridinyl]benzonitrile?
The InChIKey is LHULDZGWDZNTRA-RAXLEYEMSA-N. The full InChI is InChI=1S/C33H35N3/c1-25(2)12-10-13-26(3)22-23-35-27(4)30-20-21-33(31-18-9-8-17-29(31)24-34)36-32(30)19-11-16-28-14-6-5-7-15-28/h5-10,12-15,17-18,20-21,35H,3-4,11,16,19,22-23H2,1-2H3/b13-10-.
What are the key properties of 2-[5-[1-[[(4Z)-7-methyl-3-methylideneocta-4,6-dienyl]amino]ethenyl]-6-(3-phenylpropyl)-2-pyridinyl]benzonitrile?
2-[5-[1-[[(4Z)-7-methyl-3-methylideneocta-4,6-dienyl]amino]ethenyl]-6-(3-phenylpropyl)-2-pyridinyl]benzonitrile has a molecular weight of 473.66 g/mol, XLogP of 7.82, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[[(4Z)-7-methyl-3-methylideneocta-4,6-dienyl]amino]ethenyl]-6-(3-phenylpropyl)-2-pyridinyl]benzonitrile is sourced from PubChem (CID 143621173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).