(E)-2,3-bis[[4-(dibutylamino)-2-methoxyphenyl]methylideneamino]but-2-enedinitrile

C36H50N6O2 — CID 102203348

IUPAC(E)-2,3-bis[[4-(dibutylamino)-2-methoxyphenyl]methylideneamino]but-2-enedinitrile
SMILESCCCCN(CCCC)c1ccc(/C=N/C(C#N)=C(C#N)/N=C/c2ccc(N(CCCC)CCCC)cc2OC)c(OC)c1
InChIInChI=1S/C36H50N6O2/c1-7-11-19-41(20-12-8-2)31-17-15-29(35(23-31)43-5)27-39-33(25-37)34(26-38)40-28-30-16-18-32(24-36(30)44-6)42(21-13-9-3)22-14-10-4/h15-18,23-24,27-28H,7-14,19-22H2,1-6H3/b34-33+,39-27+,40-28+
InChIKeyPGQMJZZLMPHQOY-KDYAZTCUSA-N
MW598.84 g/mol
LogP8.31
Rot. Bonds20

About (E)-2,3-bis[[4-(dibutylamino)-2-methoxyphenyl]methylideneamino]but-2-enedinitrile

(E)-2,3-bis[[4-(dibutylamino)-2-methoxyphenyl]methylideneamino]but-2-enedinitrile (PubChem CID 102203348) has the molecular formula C36H50N6O2 and a molecular weight of 598.84 g/mol. Its IUPAC name is (E)-2,3-bis[[4-(dibutylamino)-2-methoxyphenyl]methylideneamino]but-2-enedinitrile.

Molecular Properties

Compound Name(E)-2,3-bis[[4-(dibutylamino)-2-methoxyphenyl]methylideneamino]but-2-enedinitrile
PubChem CID102203348
Molecular FormulaC36H50N6O2
Molecular Weight598.84 g/mol
Exact Mass598.40
IUPAC Name(E)-2,3-bis[[4-(dibutylamino)-2-methoxyphenyl]methylideneamino]but-2-enedinitrile
SMILESCCCCN(CCCC)c1ccc(/C=N/C(C#N)=C(C#N)/N=C/c2ccc(N(CCCC)CCCC)cc2OC)c(OC)c1
InChIInChI=1S/C36H50N6O2/c1-7-11-19-41(20-12-8-2)31-17-15-29(35(23-31)43-5)27-39-33(25-37)34(26-38)40-28-30-16-18-32(24-36(30)44-6)42(21-13-9-3)22-14-10-4/h15-18,23-24,27-28H,7-14,19-22H2,1-6H3/b34-33+,39-27+,40-28+
InChIKeyPGQMJZZLMPHQOY-KDYAZTCUSA-N
XLogP8.31
TPSA97.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.84
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2,3-bis[[4-(dibutylamino)-2-pentoxyphenyl]methylideneamino]but-2-enedinitrile
CID 102203350
(Z)-2,3-bis[[4-(diethylamino)-2-propoxyphenyl]methylideneamino]but-2-enedinitrile
CID 177444373
2,3-bis[[4-(dibutylamino)phenyl]methylideneamino]but-2-enedinitrile
CID 71374741
N,N-dibutyl-3-methoxy-4-(4-thiophen-2-ylbuta-1,3-dienyl)aniline
CID 86667578
2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile
CID 88856805
(2E)-2-(1-cyanoethylidene)-4-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-methyl-5-phenylfuran-3-carbonitrile
CID 88856839
2-[3-cyano-4-[(1E,3E)-4-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 88549543
2-[3-cyano-4-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 86667572
2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-(dibutylamino)-2-methoxybenzaldehyde
CID 169423985
N-[[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-N'-[(E)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]oxamide
CID 21214226
2-[3-cyano-4-[(E)-2-[4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]phenyl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 88550943
N,N-dibutyl-4-[(E)-2-[(3E)-3-ethylidene-5,5-dimethylcyclohexen-1-yl]ethenyl]-3-methoxyaniline
CID 135300225

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-bis[[4-(dibutylamino)-2-methoxyphenyl]methylideneamino]but-2-enedinitrile?
The IUPAC name of (E)-2,3-bis[[4-(dibutylamino)-2-methoxyphenyl]methylideneamino]but-2-enedinitrile (CID 102203348) is (E)-2,3-bis[[4-(dibutylamino)-2-methoxyphenyl]methylideneamino]but-2-enedinitrile.
What is the SMILES notation for (E)-2,3-bis[[4-(dibutylamino)-2-methoxyphenyl]methylideneamino]but-2-enedinitrile?
The canonical SMILES for (E)-2,3-bis[[4-(dibutylamino)-2-methoxyphenyl]methylideneamino]but-2-enedinitrile is CCCCN(CCCC)c1ccc(/C=N/C(C#N)=C(C#N)/N=C/c2ccc(N(CCCC)CCCC)cc2OC)c(OC)c1.
What is the InChIKey of (E)-2,3-bis[[4-(dibutylamino)-2-methoxyphenyl]methylideneamino]but-2-enedinitrile?
The InChIKey is PGQMJZZLMPHQOY-KDYAZTCUSA-N. The full InChI is InChI=1S/C36H50N6O2/c1-7-11-19-41(20-12-8-2)31-17-15-29(35(23-31)43-5)27-39-33(25-37)34(26-38)40-28-30-16-18-32(24-36(30)44-6)42(21-13-9-3)22-14-10-4/h15-18,23-24,27-28H,7-14,19-22H2,1-6H3/b34-33+,39-27+,40-28+.
What are the key properties of (E)-2,3-bis[[4-(dibutylamino)-2-methoxyphenyl]methylideneamino]but-2-enedinitrile?
(E)-2,3-bis[[4-(dibutylamino)-2-methoxyphenyl]methylideneamino]but-2-enedinitrile has a molecular weight of 598.84 g/mol, XLogP of 8.31, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-bis[[4-(dibutylamino)-2-methoxyphenyl]methylideneamino]but-2-enedinitrile is sourced from PubChem (CID 102203348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).