(Z)-2-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]-3-phenylprop-2-enenitrile

C23H27N3O — CID 134124818

IUPAC(Z)-2-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]-3-phenylprop-2-enenitrile
SMILESCCN1CCN(CCOc2ccc(/C(C#N)=C/c3ccccc3)cc2)CC1
InChIInChI=1S/C23H27N3O/c1-2-25-12-14-26(15-13-25)16-17-27-23-10-8-21(9-11-23)22(19-24)18-20-6-4-3-5-7-20/h3-11,18H,2,12-17H2,1H3/b22-18+
InChIKeyUPVQYTIQMJZTOV-RELWKKBWSA-N
MW361.49 g/mol
LogP3.77
Rot. Bonds7

About (Z)-2-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]-3-phenylprop-2-enenitrile

(Z)-2-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]-3-phenylprop-2-enenitrile (PubChem CID 134124818) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is (Z)-2-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]-3-phenylprop-2-enenitrile
PubChem CID134124818
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name(Z)-2-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]-3-phenylprop-2-enenitrile
SMILESCCN1CCN(CCOc2ccc(/C(C#N)=C/c3ccccc3)cc2)CC1
InChIInChI=1S/C23H27N3O/c1-2-25-12-14-26(15-13-25)16-17-27-23-10-8-21(9-11-23)22(19-24)18-20-6-4-3-5-7-20/h3-11,18H,2,12-17H2,1H3/b22-18+
InChIKeyUPVQYTIQMJZTOV-RELWKKBWSA-N
XLogP3.77
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(Z)-1-cyano-2-phenylethenyl]phenoxy]acetic acid
CID 156772109
4-[(Z)-1-cyano-2-(4-ethoxyphenyl)ethenyl]benzonitrile
CID 2232217
1-ethyl-4-(3-phenoxypropyl)piperazine
CID 51072960
2-(3,4-dimethoxyphenyl)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enenitrile
CID 4296561
1-ethyl-4-[2-(4-fluorophenoxy)ethyl]piperazine
CID 1301156
1-ethyl-4-[2-(4-iodophenoxy)ethyl]piperazine
CID 1300408
1-[2-(4-bromophenoxy)ethyl]-4-ethylpiperazine
CID 60644690
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-(3,4-diethoxyphenyl)-3-phenylprop-2-enenitrile
CID 1395387
1-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-4-methylpiperazine
CID 12888164
(Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile
CID 5474273

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]-3-phenylprop-2-enenitrile?
The IUPAC name of (Z)-2-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]-3-phenylprop-2-enenitrile (CID 134124818) is (Z)-2-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]-3-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]-3-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]-3-phenylprop-2-enenitrile is CCN1CCN(CCOc2ccc(/C(C#N)=C/c3ccccc3)cc2)CC1.
What is the InChIKey of (Z)-2-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]-3-phenylprop-2-enenitrile?
The InChIKey is UPVQYTIQMJZTOV-RELWKKBWSA-N. The full InChI is InChI=1S/C23H27N3O/c1-2-25-12-14-26(15-13-25)16-17-27-23-10-8-21(9-11-23)22(19-24)18-20-6-4-3-5-7-20/h3-11,18H,2,12-17H2,1H3/b22-18+.
What are the key properties of (Z)-2-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]-3-phenylprop-2-enenitrile?
(Z)-2-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]-3-phenylprop-2-enenitrile has a molecular weight of 361.49 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]-3-phenylprop-2-enenitrile is sourced from PubChem (CID 134124818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).