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

C25H34ClN3O — CID 54603588

IUPAC(Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile;hydrochloride
SMILESCCN(CC)CCOc1ccc(/C=C(\C#N)c2ccc(N(CC)CC)cc2)cc1.Cl
InChIInChI=1S/C25H33N3O.ClH/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;1H/b23-19+;
InChIKeyMZOBRFAARMHEKP-IMPZXOFZSA-N
MW428.02 g/mol
LogP5.74
Rot. Bonds11

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

(Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile;hydrochloride (PubChem CID 54603588) has the molecular formula C25H34ClN3O and a molecular weight of 428.02 g/mol. Its IUPAC name is (Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile;hydrochloride.

Molecular Properties

Compound Name(Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile;hydrochloride
PubChem CID54603588
Molecular FormulaC25H34ClN3O
Molecular Weight428.02 g/mol
Exact Mass427.24
IUPAC Name(Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile;hydrochloride
SMILESCCN(CC)CCOc1ccc(/C=C(\C#N)c2ccc(N(CC)CC)cc2)cc1.Cl
InChIInChI=1S/C25H33N3O.ClH/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;1H/b23-19+;
InChIKeyMZOBRFAARMHEKP-IMPZXOFZSA-N
XLogP5.74
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.02
LogP ≤ 55.74
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
CID 5474273
(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;hydrochloride?
The IUPAC name of (Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile;hydrochloride (CID 54603588) is (Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile;hydrochloride.
What is the SMILES notation for (Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile;hydrochloride?
The canonical SMILES for (Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile;hydrochloride is CCN(CC)CCOc1ccc(/C=C(\C#N)c2ccc(N(CC)CC)cc2)cc1.Cl.
What is the InChIKey of (Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile;hydrochloride?
The InChIKey is MZOBRFAARMHEKP-IMPZXOFZSA-N. The full InChI is InChI=1S/C25H33N3O.ClH/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;1H/b23-19+;.
What are the key properties of (Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile;hydrochloride?
(Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile;hydrochloride has a molecular weight of 428.02 g/mol, XLogP of 5.74, 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;hydrochloride is sourced from PubChem (CID 54603588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).