(Z)-2,3-bis[[4-(diethylamino)-2-propoxyphenyl]methylideneamino]but-2-enedinitrile

C32H42N6O2 — CID 177444373

IUPAC(Z)-2,3-bis[[4-(diethylamino)-2-propoxyphenyl]methylideneamino]but-2-enedinitrile
SMILESCCCOc1cc(N(CC)CC)ccc1/C=N/C(C#N)=C(C#N)\N=C\c1ccc(N(CC)CC)cc1OCCC
InChIInChI=1S/C32H42N6O2/c1-7-17-39-31-19-27(37(9-3)10-4)15-13-25(31)23-35-29(21-33)30(22-34)36-24-26-14-16-28(38(11-5)12-6)20-32(26)40-18-8-2/h13-16,19-20,23-24H,7-12,17-18H2,1-6H3/b30-29-,35-23+,36-24+
InChIKeyJMMZVZULJOCUPN-FTYFVWOTSA-N
MW542.73 g/mol
LogP6.75
Rot. Bonds16

About (Z)-2,3-bis[[4-(diethylamino)-2-propoxyphenyl]methylideneamino]but-2-enedinitrile

(Z)-2,3-bis[[4-(diethylamino)-2-propoxyphenyl]methylideneamino]but-2-enedinitrile (PubChem CID 177444373) has the molecular formula C32H42N6O2 and a molecular weight of 542.73 g/mol. Its IUPAC name is (Z)-2,3-bis[[4-(diethylamino)-2-propoxyphenyl]methylideneamino]but-2-enedinitrile.

Molecular Properties

Compound Name(Z)-2,3-bis[[4-(diethylamino)-2-propoxyphenyl]methylideneamino]but-2-enedinitrile
PubChem CID177444373
Molecular FormulaC32H42N6O2
Molecular Weight542.73 g/mol
Exact Mass542.34
IUPAC Name(Z)-2,3-bis[[4-(diethylamino)-2-propoxyphenyl]methylideneamino]but-2-enedinitrile
SMILESCCCOc1cc(N(CC)CC)ccc1/C=N/C(C#N)=C(C#N)\N=C\c1ccc(N(CC)CC)cc1OCCC
InChIInChI=1S/C32H42N6O2/c1-7-17-39-31-19-27(37(9-3)10-4)15-13-25(31)23-35-29(21-33)30(22-34)36-24-26-14-16-28(38(11-5)12-6)20-32(26)40-18-8-2/h13-16,19-20,23-24H,7-12,17-18H2,1-6H3/b30-29-,35-23+,36-24+
InChIKeyJMMZVZULJOCUPN-FTYFVWOTSA-N
XLogP6.75
TPSA97.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.73
LogP ≤ 56.75
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
(E)-2,3-bis[[4-(dibutylamino)-2-methoxyphenyl]methylideneamino]but-2-enedinitrile
CID 102203348
(Z)-2-(1H-benzimidazol-2-yl)-3-[2-butoxy-4-(diethylamino)phenyl]prop-2-enenitrile
CID 18527077
2-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]propanedinitrile
CID 3702433
2,3-bis[[4-(dibutylamino)phenyl]methylideneamino]but-2-enedinitrile
CID 71374741
N-[[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-N'-[(E)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]oxamide
CID 21214226
2-(4-amino-N-ethyl-3-propoxyanilino)ethanol
CID 63670341
5-[[2-butoxy-4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2852922
3-[4-(diethylamino)-2-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 3945611
(4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]pyrazolidine-3,5-dione
CID 2249108
3-[4-(diethylamino)-2-hydroxyphenyl]prop-2-enenitrile
CID 169484508
2-cyano-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
CID 2315436

Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-bis[[4-(diethylamino)-2-propoxyphenyl]methylideneamino]but-2-enedinitrile?
The IUPAC name of (Z)-2,3-bis[[4-(diethylamino)-2-propoxyphenyl]methylideneamino]but-2-enedinitrile (CID 177444373) is (Z)-2,3-bis[[4-(diethylamino)-2-propoxyphenyl]methylideneamino]but-2-enedinitrile.
What is the SMILES notation for (Z)-2,3-bis[[4-(diethylamino)-2-propoxyphenyl]methylideneamino]but-2-enedinitrile?
The canonical SMILES for (Z)-2,3-bis[[4-(diethylamino)-2-propoxyphenyl]methylideneamino]but-2-enedinitrile is CCCOc1cc(N(CC)CC)ccc1/C=N/C(C#N)=C(C#N)\N=C\c1ccc(N(CC)CC)cc1OCCC.
What is the InChIKey of (Z)-2,3-bis[[4-(diethylamino)-2-propoxyphenyl]methylideneamino]but-2-enedinitrile?
The InChIKey is JMMZVZULJOCUPN-FTYFVWOTSA-N. The full InChI is InChI=1S/C32H42N6O2/c1-7-17-39-31-19-27(37(9-3)10-4)15-13-25(31)23-35-29(21-33)30(22-34)36-24-26-14-16-28(38(11-5)12-6)20-32(26)40-18-8-2/h13-16,19-20,23-24H,7-12,17-18H2,1-6H3/b30-29-,35-23+,36-24+.
What are the key properties of (Z)-2,3-bis[[4-(diethylamino)-2-propoxyphenyl]methylideneamino]but-2-enedinitrile?
(Z)-2,3-bis[[4-(diethylamino)-2-propoxyphenyl]methylideneamino]but-2-enedinitrile has a molecular weight of 542.73 g/mol, XLogP of 6.75, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-bis[[4-(diethylamino)-2-propoxyphenyl]methylideneamino]but-2-enedinitrile is sourced from PubChem (CID 177444373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).