3,3-bis[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylprop-2-enenitrile;dihydrochloride

C33H39Cl2N3O4 — CID 134149281

IUPAC3,3-bis[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylprop-2-enenitrile;dihydrochloride
SMILESCl.Cl.N#CC(=C(c1ccc(OCCN2CCOCC2)cc1)c1ccc(OCCN2CCOCC2)cc1)c1ccccc1
InChIInChI=1S/C33H37N3O4.2ClH/c34-26-32(27-4-2-1-3-5-27)33(28-6-10-30(11-7-28)39-24-18-35-14-20-37-21-15-35)29-8-12-31(13-9-29)40-25-19-36-16-22-38-23-17-36;;/h1-13H,14-25H2;2*1H
InChIKeyOJHFEHKOVIDYHO-UHFFFAOYSA-N
MW612.60 g/mol
LogP5.43
Rot. Bonds11

About 3,3-bis[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylprop-2-enenitrile;dihydrochloride

3,3-bis[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylprop-2-enenitrile;dihydrochloride (PubChem CID 134149281) has the molecular formula C33H39Cl2N3O4 and a molecular weight of 612.60 g/mol. Its IUPAC name is 3,3-bis[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylprop-2-enenitrile;dihydrochloride.

Molecular Properties

Compound Name3,3-bis[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylprop-2-enenitrile;dihydrochloride
PubChem CID134149281
Molecular FormulaC33H39Cl2N3O4
Molecular Weight612.60 g/mol
Exact Mass611.23
IUPAC Name3,3-bis[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylprop-2-enenitrile;dihydrochloride
SMILESCl.Cl.N#CC(=C(c1ccc(OCCN2CCOCC2)cc1)c1ccc(OCCN2CCOCC2)cc1)c1ccccc1
InChIInChI=1S/C33H37N3O4.2ClH/c34-26-32(27-4-2-1-3-5-27)33(28-6-10-30(11-7-28)39-24-18-35-14-20-37-21-15-35)29-8-12-31(13-9-29)40-25-19-36-16-22-38-23-17-36;;/h1-13H,14-25H2;2*1H
InChIKeyOJHFEHKOVIDYHO-UHFFFAOYSA-N
XLogP5.43
TPSA67.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.60
LogP ≤ 55.43
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'}

Analyze 3,3-bis[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylprop-2-enenitrile;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tamoxifen ethyl bromide
CID 49863610
(4Z)-5-{4-[2-(dimethylamino)ethoxy]phenyl}-5-(4-hydroxyphenyl)-4-phenylpent-4-enenitrile
CID 24825444
(5Z)-6-{4-[2-(dimethylamino)ethoxy]phenyl}-6-(4-hydroxyphenyl)-5-phenylhex-5-enenitrile
CID 24825445
3,3-Bis[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-2-enenitrile
CID 10436416
(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2-phenylprop-2-enenitrile
CID 14537251
(Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2-phenylprop-2-enenitrile
CID 14537252
2-[4-[2-(Diethylamino)ethoxy]phenyl]-3,3-bis(4-hydroxyphenyl)prop-2-enenitrile
CID 15123161
3,3-Bis[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-phenylprop-2-enenitrile
CID 15123163
1-[3-[4-[[4-(3-Piperidin-1-ylpropoxy)phenyl]methyl]phenoxy]propyl]piperidine
CID 15941764
1-[3-[4-[4-(2-Piperidin-1-ylethoxy)phenyl]phenoxy]propyl]piperidine
CID 73346060
1-[3-[4-[3-[4-(3-Piperidin-1-ylpropoxy)phenyl]propyl]phenoxy]propyl]piperidine
CID 73356715
1-[2-(4-Benzylphenoxy)ethyl]-4-methylpiperazine hydrochloride
CID 2993546

Frequently Asked Questions

What is the IUPAC name of 3,3-bis[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylprop-2-enenitrile;dihydrochloride?
The IUPAC name of 3,3-bis[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylprop-2-enenitrile;dihydrochloride (CID 134149281) is 3,3-bis[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylprop-2-enenitrile;dihydrochloride.
What is the SMILES notation for 3,3-bis[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylprop-2-enenitrile;dihydrochloride?
The canonical SMILES for 3,3-bis[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylprop-2-enenitrile;dihydrochloride is Cl.Cl.N#CC(=C(c1ccc(OCCN2CCOCC2)cc1)c1ccc(OCCN2CCOCC2)cc1)c1ccccc1.
What is the InChIKey of 3,3-bis[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylprop-2-enenitrile;dihydrochloride?
The InChIKey is OJHFEHKOVIDYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O4.2ClH/c34-26-32(27-4-2-1-3-5-27)33(28-6-10-30(11-7-28)39-24-18-35-14-20-37-21-15-35)29-8-12-31(13-9-29)40-25-19-36-16-22-38-23-17-36;;/h1-13H,14-25H2;2*1H.
What are the key properties of 3,3-bis[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylprop-2-enenitrile;dihydrochloride?
3,3-bis[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylprop-2-enenitrile;dihydrochloride has a molecular weight of 612.60 g/mol, XLogP of 5.43, 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-morpholin-4-ylethoxy)phenyl]-2-phenylprop-2-enenitrile;dihydrochloride is sourced from PubChem (CID 134149281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).