3,3-bis[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylprop-2-enenitrile

C35H43N5O2 — CID 132578496

IUPAC3,3-bis[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylprop-2-enenitrile
SMILESCN1CCN(CCOc2ccc(C(=C(C#N)c3ccccc3)c3ccc(OCCN4CCN(C)CC4)cc3)cc2)CC1
InChIInChI=1S/C35H43N5O2/c1-37-16-20-39(21-17-37)24-26-41-32-12-8-30(9-13-32)35(34(28-36)29-6-4-3-5-7-29)31-10-14-33(15-11-31)42-27-25-40-22-18-38(2)19-23-40/h3-15H,16-27H2,1-2H3
InChIKeyLGCKGDRUTNACTA-UHFFFAOYSA-N
MW565.76 g/mol
LogP4.42
Rot. Bonds11

About 3,3-bis[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylprop-2-enenitrile

3,3-bis[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylprop-2-enenitrile (PubChem CID 132578496) has the molecular formula C35H43N5O2 and a molecular weight of 565.76 g/mol. Its IUPAC name is 3,3-bis[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name3,3-bis[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylprop-2-enenitrile
PubChem CID132578496
Molecular FormulaC35H43N5O2
Molecular Weight565.76 g/mol
Exact Mass565.34
IUPAC Name3,3-bis[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylprop-2-enenitrile
SMILESCN1CCN(CCOc2ccc(C(=C(C#N)c3ccccc3)c3ccc(OCCN4CCN(C)CC4)cc3)cc2)CC1
InChIInChI=1S/C35H43N5O2/c1-37-16-20-39(21-17-37)24-26-41-32-12-8-30(9-13-32)35(34(28-36)29-6-4-3-5-7-29)31-10-14-33(15-11-31)42-27-25-40-22-18-38(2)19-23-40/h3-15H,16-27H2,1-2H3
InChIKeyLGCKGDRUTNACTA-UHFFFAOYSA-N
XLogP4.42
TPSA55.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.76
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylprop-2-enenitrile?
The IUPAC name of 3,3-bis[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylprop-2-enenitrile (CID 132578496) is 3,3-bis[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylprop-2-enenitrile.
What is the SMILES notation for 3,3-bis[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylprop-2-enenitrile?
The canonical SMILES for 3,3-bis[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylprop-2-enenitrile is CN1CCN(CCOc2ccc(C(=C(C#N)c3ccccc3)c3ccc(OCCN4CCN(C)CC4)cc3)cc2)CC1.
What is the InChIKey of 3,3-bis[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylprop-2-enenitrile?
The InChIKey is LGCKGDRUTNACTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O2/c1-37-16-20-39(21-17-37)24-26-41-32-12-8-30(9-13-32)35(34(28-36)29-6-4-3-5-7-29)31-10-14-33(15-11-31)42-27-25-40-22-18-38(2)19-23-40/h3-15H,16-27H2,1-2H3.
What are the key properties of 3,3-bis[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylprop-2-enenitrile?
3,3-bis[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylprop-2-enenitrile has a molecular weight of 565.76 g/mol, XLogP of 4.42, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylprop-2-enenitrile is sourced from PubChem (CID 132578496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).