ethyl (E)-4-(4-benzhydrylpiperazin-1-yl)but-2-enoate;dihydrochloride

C23H30Cl2N2O2 — CID 6450611

IUPACethyl (E)-4-(4-benzhydrylpiperazin-1-yl)but-2-enoate;dihydrochloride
SMILESCCOC(=O)/C=C/CN1CCN(C(c2ccccc2)c2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C23H28N2O2.2ClH/c1-2-27-22(26)14-9-15-24-16-18-25(19-17-24)23(20-10-5-3-6-11-20)21-12-7-4-8-13-21;;/h3-14,23H,2,15-19H2,1H3;2*1H/b14-9+;;
InChIKeyJRKNHZRUMNADNW-CAJRCRMVSA-N
MW437.41 g/mol
LogP4.36
Rot. Bonds7

About ethyl (E)-4-(4-benzhydrylpiperazin-1-yl)but-2-enoate;dihydrochloride

ethyl (E)-4-(4-benzhydrylpiperazin-1-yl)but-2-enoate;dihydrochloride (PubChem CID 6450611) has the molecular formula C23H30Cl2N2O2 and a molecular weight of 437.41 g/mol. Its IUPAC name is ethyl (E)-4-(4-benzhydrylpiperazin-1-yl)but-2-enoate;dihydrochloride.

Molecular Properties

Compound Nameethyl (E)-4-(4-benzhydrylpiperazin-1-yl)but-2-enoate;dihydrochloride
PubChem CID6450611
Molecular FormulaC23H30Cl2N2O2
Molecular Weight437.41 g/mol
Exact Mass436.17
IUPAC Nameethyl (E)-4-(4-benzhydrylpiperazin-1-yl)but-2-enoate;dihydrochloride
SMILESCCOC(=O)/C=C/CN1CCN(C(c2ccccc2)c2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C23H28N2O2.2ClH/c1-2-27-22(26)14-9-15-24-16-18-25(19-17-24)23(20-10-5-3-6-11-20)21-12-7-4-8-13-21;;/h3-14,23H,2,15-19H2,1H3;2*1H/b14-9+;;
InChIKeyJRKNHZRUMNADNW-CAJRCRMVSA-N
XLogP4.36
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(4-benzhydrylpiperazin-1-yl)but-2-enoate;dihydrochloride?
The IUPAC name of ethyl (E)-4-(4-benzhydrylpiperazin-1-yl)but-2-enoate;dihydrochloride (CID 6450611) is ethyl (E)-4-(4-benzhydrylpiperazin-1-yl)but-2-enoate;dihydrochloride.
What is the SMILES notation for ethyl (E)-4-(4-benzhydrylpiperazin-1-yl)but-2-enoate;dihydrochloride?
The canonical SMILES for ethyl (E)-4-(4-benzhydrylpiperazin-1-yl)but-2-enoate;dihydrochloride is CCOC(=O)/C=C/CN1CCN(C(c2ccccc2)c2ccccc2)CC1.Cl.Cl.
What is the InChIKey of ethyl (E)-4-(4-benzhydrylpiperazin-1-yl)but-2-enoate;dihydrochloride?
The InChIKey is JRKNHZRUMNADNW-CAJRCRMVSA-N. The full InChI is InChI=1S/C23H28N2O2.2ClH/c1-2-27-22(26)14-9-15-24-16-18-25(19-17-24)23(20-10-5-3-6-11-20)21-12-7-4-8-13-21;;/h3-14,23H,2,15-19H2,1H3;2*1H/b14-9+;;.
What are the key properties of ethyl (E)-4-(4-benzhydrylpiperazin-1-yl)but-2-enoate;dihydrochloride?
ethyl (E)-4-(4-benzhydrylpiperazin-1-yl)but-2-enoate;dihydrochloride has a molecular weight of 437.41 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(4-benzhydrylpiperazin-1-yl)but-2-enoate;dihydrochloride is sourced from PubChem (CID 6450611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).