(Z)-2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile;dihydrochloride

C20H22BrCl2N3 — CID 57342888

IUPAC(Z)-2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile;dihydrochloride
SMILESCN1CCN(c2ccc(/C=C(\C#N)c3ccccc3Br)cc2)CC1.Cl.Cl
InChIInChI=1S/C20H20BrN3.2ClH/c1-23-10-12-24(13-11-23)18-8-6-16(7-9-18)14-17(15-22)19-4-2-3-5-20(19)21;;/h2-9,14H,10-13H2,1H3;2*1H/b17-14+;;
InChIKeySABUORLIDVBCPI-WTLOABTRSA-N
MW455.23 g/mol
LogP5.11
Rot. Bonds3

About (Z)-2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile;dihydrochloride

(Z)-2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile;dihydrochloride (PubChem CID 57342888) has the molecular formula C20H22BrCl2N3 and a molecular weight of 455.23 g/mol. Its IUPAC name is (Z)-2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile;dihydrochloride.

Molecular Properties

Compound Name(Z)-2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile;dihydrochloride
PubChem CID57342888
Molecular FormulaC20H22BrCl2N3
Molecular Weight455.23 g/mol
Exact Mass453.04
IUPAC Name(Z)-2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile;dihydrochloride
SMILESCN1CCN(c2ccc(/C=C(\C#N)c3ccccc3Br)cc2)CC1.Cl.Cl
InChIInChI=1S/C20H20BrN3.2ClH/c1-23-10-12-24(13-11-23)18-8-6-16(7-9-18)14-17(15-22)19-4-2-3-5-20(19)21;;/h2-9,14H,10-13H2,1H3;2*1H/b17-14+;;
InChIKeySABUORLIDVBCPI-WTLOABTRSA-N
XLogP5.11
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.23
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile;dihydrochloride?
The IUPAC name of (Z)-2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile;dihydrochloride (CID 57342888) is (Z)-2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile;dihydrochloride.
What is the SMILES notation for (Z)-2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile;dihydrochloride?
The canonical SMILES for (Z)-2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile;dihydrochloride is CN1CCN(c2ccc(/C=C(\C#N)c3ccccc3Br)cc2)CC1.Cl.Cl.
What is the InChIKey of (Z)-2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile;dihydrochloride?
The InChIKey is SABUORLIDVBCPI-WTLOABTRSA-N. The full InChI is InChI=1S/C20H20BrN3.2ClH/c1-23-10-12-24(13-11-23)18-8-6-16(7-9-18)14-17(15-22)19-4-2-3-5-20(19)21;;/h2-9,14H,10-13H2,1H3;2*1H/b17-14+;;.
What are the key properties of (Z)-2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile;dihydrochloride?
(Z)-2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile;dihydrochloride has a molecular weight of 455.23 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile;dihydrochloride is sourced from PubChem (CID 57342888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).