3,3-dicyano-N-[4-(dibutylamino)phenyl]-2-phenylprop-2-enimidoyl cyanide

C26H27N5 — CID 22914030

IUPAC3,3-dicyano-N-[4-(dibutylamino)phenyl]-2-phenylprop-2-enimidoyl cyanide
SMILESCCCCN(CCCC)c1ccc(/N=C(\C#N)C(=C(C#N)C#N)c2ccccc2)cc1
InChIInChI=1S/C26H27N5/c1-3-5-16-31(17-6-4-2)24-14-12-23(13-15-24)30-25(20-29)26(22(18-27)19-28)21-10-8-7-9-11-21/h7-15H,3-6,16-17H2,1-2H3/b30-25+
InChIKeyMZSHMKQWGGPDJJ-QCWLDUFUSA-N
MW409.54 g/mol
LogP6.19
Rot. Bonds10

About 3,3-dicyano-N-[4-(dibutylamino)phenyl]-2-phenylprop-2-enimidoyl cyanide

3,3-dicyano-N-[4-(dibutylamino)phenyl]-2-phenylprop-2-enimidoyl cyanide (PubChem CID 22914030) has the molecular formula C26H27N5 and a molecular weight of 409.54 g/mol. Its IUPAC name is 3,3-dicyano-N-[4-(dibutylamino)phenyl]-2-phenylprop-2-enimidoyl cyanide.

Molecular Properties

Compound Name3,3-dicyano-N-[4-(dibutylamino)phenyl]-2-phenylprop-2-enimidoyl cyanide
PubChem CID22914030
Molecular FormulaC26H27N5
Molecular Weight409.54 g/mol
Exact Mass409.23
IUPAC Name3,3-dicyano-N-[4-(dibutylamino)phenyl]-2-phenylprop-2-enimidoyl cyanide
SMILESCCCCN(CCCC)c1ccc(/N=C(\C#N)C(=C(C#N)C#N)c2ccccc2)cc1
InChIInChI=1S/C26H27N5/c1-3-5-16-31(17-6-4-2)24-14-12-23(13-15-24)30-25(20-29)26(22(18-27)19-28)21-10-8-7-9-11-21/h7-15H,3-6,16-17H2,1-2H3/b30-25+
InChIKeyMZSHMKQWGGPDJJ-QCWLDUFUSA-N
XLogP6.19
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.54
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]-2-phenylprop-2-enimidoyl cyanide
CID 19781376
2-phenyl-3-[4-[[4-(N-phenylanilino)phenyl]diazenyl]phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
CID 101379213
2-[[4-(dibutylamino)phenyl]-[3-[3-[2,2-dicyano-1-[4-(dibutylamino)phenyl]ethenyl]phenyl]phenyl]methylidene]propanedinitrile
CID 102265799
2-[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 19010194
2,3-bis[[4-(dibutylamino)phenyl]methylideneamino]but-2-enedinitrile
CID 71374741
N,N-dibutylaniline;perchloric acid
CID 71443116
[4-(dibutylamino)phenyl]-triphenylphosphanium
CID 102170052
N,N-dibutyl-4-phenoxyaniline
CID 70287986
N,N-dibutyl-4-phosphanylaniline
CID 175417850
N,N-di(nonyl)aniline
CID 22637953
N-heptyl-N-pentylaniline
CID 154378615
4-(N-butylanilino)-2-(propan-2-ylamino)butanenitrile
CID 64586585

Frequently Asked Questions

What is the IUPAC name of 3,3-dicyano-N-[4-(dibutylamino)phenyl]-2-phenylprop-2-enimidoyl cyanide?
The IUPAC name of 3,3-dicyano-N-[4-(dibutylamino)phenyl]-2-phenylprop-2-enimidoyl cyanide (CID 22914030) is 3,3-dicyano-N-[4-(dibutylamino)phenyl]-2-phenylprop-2-enimidoyl cyanide.
What is the SMILES notation for 3,3-dicyano-N-[4-(dibutylamino)phenyl]-2-phenylprop-2-enimidoyl cyanide?
The canonical SMILES for 3,3-dicyano-N-[4-(dibutylamino)phenyl]-2-phenylprop-2-enimidoyl cyanide is CCCCN(CCCC)c1ccc(/N=C(\C#N)C(=C(C#N)C#N)c2ccccc2)cc1.
What is the InChIKey of 3,3-dicyano-N-[4-(dibutylamino)phenyl]-2-phenylprop-2-enimidoyl cyanide?
The InChIKey is MZSHMKQWGGPDJJ-QCWLDUFUSA-N. The full InChI is InChI=1S/C26H27N5/c1-3-5-16-31(17-6-4-2)24-14-12-23(13-15-24)30-25(20-29)26(22(18-27)19-28)21-10-8-7-9-11-21/h7-15H,3-6,16-17H2,1-2H3/b30-25+.
What are the key properties of 3,3-dicyano-N-[4-(dibutylamino)phenyl]-2-phenylprop-2-enimidoyl cyanide?
3,3-dicyano-N-[4-(dibutylamino)phenyl]-2-phenylprop-2-enimidoyl cyanide has a molecular weight of 409.54 g/mol, XLogP of 6.19, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dicyano-N-[4-(dibutylamino)phenyl]-2-phenylprop-2-enimidoyl cyanide is sourced from PubChem (CID 22914030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).