(Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile

C25H33N3O — CID 5474273

IUPAC(Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile
SMILESCCN(CC)CCOc1ccc(/C=C(\C#N)c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C25H33N3O/c1-5-27(6-2)17-18-29-25-15-9-21(10-16-25)19-23(20-26)22-11-13-24(14-12-22)28(7-3)8-4/h9-16,19H,5-8,17-18H2,1-4H3/b23-19+
InChIKeyVJYBHBMFEYERII-FCDQGJHFSA-N
MW391.56 g/mol
LogP5.32
Rot. Bonds11

About (Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile

(Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile (PubChem CID 5474273) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is (Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile
PubChem CID5474273
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name(Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile
SMILESCCN(CC)CCOc1ccc(/C=C(\C#N)c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C25H33N3O/c1-5-27(6-2)17-18-29-25-15-9-21(10-16-25)19-23(20-26)22-11-13-24(14-12-22)28(7-3)8-4/h9-16,19H,5-8,17-18H2,1-4H3/b23-19+
InChIKeyVJYBHBMFEYERII-FCDQGJHFSA-N
XLogP5.32
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile;hydrochloride
CID 54603588
(Z)-3-[4-(diethylamino)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 91740452
(Z)-2-(4-chlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile
CID 17272599
4-[1-cyano-2-[4-(diethylamino)phenyl]ethenyl]benzoic acid
CID 3535833
4-[(Z)-1-cyano-2-(4-ethoxyphenyl)ethenyl]benzonitrile
CID 2232217
N,N-diethyl-2-[4-[(E)-1-(4-methoxyphenyl)prop-1-en-2-yl]phenoxy]ethanamine
CID 6913690
4-[(Z)-2-[4-(4-bromobutoxy)phenyl]-1-cyanoethenyl]benzonitrile
CID 172915022
2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile
CID 54280017
(Z)-2-(4-bromophenyl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 6240625
(E)-3-(4-butoxyphenyl)-2-[4-[[4-[[4-[(Z)-2-(4-butoxyphenyl)-1-cyanoethenyl]phenyl]iminomethyl]phenyl]methylideneamino]phenyl]prop-2-enenitrile
CID 177473201
(Z)-2-[4-(diethylamino)phenyl]but-2-enedinitrile
CID 67840148
2-[4-[(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]but-2-en-2-yl]phenoxy]-N,N-diethylethanamine
CID 3038049

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile (CID 5474273) is (Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile is CCN(CC)CCOc1ccc(/C=C(\C#N)c2ccc(N(CC)CC)cc2)cc1.
What is the InChIKey of (Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile?
The InChIKey is VJYBHBMFEYERII-FCDQGJHFSA-N. The full InChI is InChI=1S/C25H33N3O/c1-5-27(6-2)17-18-29-25-15-9-21(10-16-25)19-23(20-26)22-11-13-24(14-12-22)28(7-3)8-4/h9-16,19H,5-8,17-18H2,1-4H3/b23-19+.
What are the key properties of (Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile?
(Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile has a molecular weight of 391.56 g/mol, XLogP of 5.32, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile is sourced from PubChem (CID 5474273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).