3,3-bis[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-2-enenitrile

C33H41N3O2 — CID 10436416

IUPAC3,3-bis[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-2-enenitrile
SMILESCCN(CC)CCOc1ccc(C(=C(C#N)c2ccccc2)c2ccc(OCCN(CC)CC)cc2)cc1
InChIInChI=1S/C33H41N3O2/c1-5-35(6-2)22-24-37-30-18-14-28(15-19-30)33(32(26-34)27-12-10-9-11-13-27)29-16-20-31(21-17-29)38-25-23-36(7-3)8-4/h9-21H,5-8,22-25H2,1-4H3
InChIKeySSKZFRQIMYBANV-UHFFFAOYSA-N
MW511.71 g/mol
LogP6.61
Rot. Bonds15

About 3,3-bis[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-2-enenitrile

3,3-bis[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-2-enenitrile (PubChem CID 10436416) has the molecular formula C33H41N3O2 and a molecular weight of 511.71 g/mol. Its IUPAC name is 3,3-bis[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name3,3-bis[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-2-enenitrile
PubChem CID10436416
Molecular FormulaC33H41N3O2
Molecular Weight511.71 g/mol
Exact Mass511.32
IUPAC Name3,3-bis[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-2-enenitrile
SMILESCCN(CC)CCOc1ccc(C(=C(C#N)c2ccccc2)c2ccc(OCCN(CC)CC)cc2)cc1
InChIInChI=1S/C33H41N3O2/c1-5-35(6-2)22-24-37-30-18-14-28(15-19-30)33(32(26-34)27-12-10-9-11-13-27)29-16-20-31(21-17-29)38-25-23-36(7-3)8-4/h9-21H,5-8,22-25H2,1-4H3
InChIKeySSKZFRQIMYBANV-UHFFFAOYSA-N
XLogP6.61
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.71
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(diethylamino)ethoxy]phenyl]-2-phenylprop-2-enenitrile?
The IUPAC name of 3,3-bis[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-2-enenitrile (CID 10436416) is 3,3-bis[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-2-enenitrile.
What is the SMILES notation for 3,3-bis[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-2-enenitrile?
The canonical SMILES for 3,3-bis[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-2-enenitrile is CCN(CC)CCOc1ccc(C(=C(C#N)c2ccccc2)c2ccc(OCCN(CC)CC)cc2)cc1.
What is the InChIKey of 3,3-bis[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-2-enenitrile?
The InChIKey is SSKZFRQIMYBANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O2/c1-5-35(6-2)22-24-37-30-18-14-28(15-19-30)33(32(26-34)27-12-10-9-11-13-27)29-16-20-31(21-17-29)38-25-23-36(7-3)8-4/h9-21H,5-8,22-25H2,1-4H3.
What are the key properties of 3,3-bis[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-2-enenitrile?
3,3-bis[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-2-enenitrile has a molecular weight of 511.71 g/mol, XLogP of 6.61, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-2-enenitrile is sourced from PubChem (CID 10436416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).