ethyl (E)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enoate

C23H25N3O2 — CID 17154981

IUPACethyl (E)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C23H25N3O2/c1-2-28-23(27)21(17-24)18-25-13-15-26(16-14-25)22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,18,22H,2,13-16H2,1H3/b21-18+
InChIKeyRPKTUPSUZDKQLJ-DYTRJAOYSA-N
MW375.47 g/mol
LogP3.36
Rot. Bonds6

About ethyl (E)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enoate

ethyl (E)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enoate (PubChem CID 17154981) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is ethyl (E)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enoate
PubChem CID17154981
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Nameethyl (E)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C23H25N3O2/c1-2-28-23(27)21(17-24)18-25-13-15-26(16-14-25)22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,18,22H,2,13-16H2,1H3/b21-18+
InChIKeyRPKTUPSUZDKQLJ-DYTRJAOYSA-N
XLogP3.36
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enoate (CID 17154981) is ethyl (E)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of ethyl (E)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enoate?
The InChIKey is RPKTUPSUZDKQLJ-DYTRJAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-2-28-23(27)21(17-24)18-25-13-15-26(16-14-25)22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,18,22H,2,13-16H2,1H3/b21-18+.
What are the key properties of ethyl (E)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enoate?
ethyl (E)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enoate has a molecular weight of 375.47 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 17154981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).