2-[3-cyano-4-[4-[ethyl(octyl)amino]phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile

C24H27N5O — CID 170850503

IUPAC2-[3-cyano-4-[4-[ethyl(octyl)amino]phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
SMILESCCCCCCCCN(CC)c1ccc(C2=C(C#N)C(=C(C#N)C#N)NC2=O)cc1
InChIInChI=1S/C24H27N5O/c1-3-5-6-7-8-9-14-29(4-2)20-12-10-18(11-13-20)22-21(17-27)23(28-24(22)30)19(15-25)16-26/h10-13H,3-9,14H2,1-2H3,(H,28,30)
InChIKeyPHWWSAAELLGJET-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.58
Rot. Bonds10

About 2-[3-cyano-4-[4-[ethyl(octyl)amino]phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile

2-[3-cyano-4-[4-[ethyl(octyl)amino]phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile (PubChem CID 170850503) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[3-cyano-4-[4-[ethyl(octyl)amino]phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[4-[ethyl(octyl)amino]phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
PubChem CID170850503
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name2-[3-cyano-4-[4-[ethyl(octyl)amino]phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
SMILESCCCCCCCCN(CC)c1ccc(C2=C(C#N)C(=C(C#N)C#N)NC2=O)cc1
InChIInChI=1S/C24H27N5O/c1-3-5-6-7-8-9-14-29(4-2)20-12-10-18(11-13-20)22-21(17-27)23(28-24(22)30)19(15-25)16-26/h10-13H,3-9,14H2,1-2H3,(H,28,30)
InChIKeyPHWWSAAELLGJET-UHFFFAOYSA-N
XLogP4.58
TPSA103.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
CID 102500049
2-[3-cyano-4-[4-(dioctylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
CID 54254080
2-[4-[4-[bis(3-phenylpropyl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile
CID 101291633
(2E)-2-[4-[4-(dibutylamino)phenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile
CID 140607598
3-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-undecylanilino]propane-1-sulfonic acid
CID 102327082
2-[1-benzoyl-3-cyano-4-[4-(dibutylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
CID 54031814
bis[4-[decyl(ethyl)amino]phenyl]methanone
CID 150764383
2-[[4-[dodecyl(ethyl)amino]phenyl]methylidene]-3-oxobutanenitrile
CID 78055991
4-(aminomethyl)-N-ethyl-N-octylaniline
CID 43275853
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
N,N-diheptyl-4-methylaniline
CID 20558578
(5Z)-5-[[4-(dibutylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 11371998

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[4-[ethyl(octyl)amino]phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[4-[ethyl(octyl)amino]phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile (CID 170850503) is 2-[3-cyano-4-[4-[ethyl(octyl)amino]phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[4-[ethyl(octyl)amino]phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[4-[ethyl(octyl)amino]phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile is CCCCCCCCN(CC)c1ccc(C2=C(C#N)C(=C(C#N)C#N)NC2=O)cc1.
What is the InChIKey of 2-[3-cyano-4-[4-[ethyl(octyl)amino]phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile?
The InChIKey is PHWWSAAELLGJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c1-3-5-6-7-8-9-14-29(4-2)20-12-10-18(11-13-20)22-21(17-27)23(28-24(22)30)19(15-25)16-26/h10-13H,3-9,14H2,1-2H3,(H,28,30).
What are the key properties of 2-[3-cyano-4-[4-[ethyl(octyl)amino]phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile?
2-[3-cyano-4-[4-[ethyl(octyl)amino]phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile has a molecular weight of 401.51 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[4-[ethyl(octyl)amino]phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile is sourced from PubChem (CID 170850503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).