(E)-1-(4-benzhydrylpiperazin-1-yl)-3-[4-(ethylaminomethyl)phenyl]prop-2-en-1-one

C29H33N3O — CID 89214906

IUPAC(E)-1-(4-benzhydrylpiperazin-1-yl)-3-[4-(ethylaminomethyl)phenyl]prop-2-en-1-one
SMILESCCNCc1ccc(/C=C/C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C29H33N3O/c1-2-30-23-25-15-13-24(14-16-25)17-18-28(33)31-19-21-32(22-20-31)29(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-18,29-30H,2,19-23H2,1H3/b18-17+
InChIKeyCQKABMRBXFVEQK-ISLYRVAYSA-N
MW439.60 g/mol
LogP4.74
Rot. Bonds8

About (E)-1-(4-benzhydrylpiperazin-1-yl)-3-[4-(ethylaminomethyl)phenyl]prop-2-en-1-one

(E)-1-(4-benzhydrylpiperazin-1-yl)-3-[4-(ethylaminomethyl)phenyl]prop-2-en-1-one (PubChem CID 89214906) has the molecular formula C29H33N3O and a molecular weight of 439.60 g/mol. Its IUPAC name is (E)-1-(4-benzhydrylpiperazin-1-yl)-3-[4-(ethylaminomethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-benzhydrylpiperazin-1-yl)-3-[4-(ethylaminomethyl)phenyl]prop-2-en-1-one
PubChem CID89214906
Molecular FormulaC29H33N3O
Molecular Weight439.60 g/mol
Exact Mass439.26
IUPAC Name(E)-1-(4-benzhydrylpiperazin-1-yl)-3-[4-(ethylaminomethyl)phenyl]prop-2-en-1-one
SMILESCCNCc1ccc(/C=C/C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C29H33N3O/c1-2-30-23-25-15-13-24(14-16-25)17-18-28(33)31-19-21-32(22-20-31)29(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-18,29-30H,2,19-23H2,1H3/b18-17+
InChIKeyCQKABMRBXFVEQK-ISLYRVAYSA-N
XLogP4.74
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 139840043
(E)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one
CID 1009700
(E)-1-[4-(1-hydroxy-1-phenylpropan-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 110184452
1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 123767129
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]prop-2-en-1-one
CID 171357151
(E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(4-chlorophenyl)prop-2-enamide
CID 17195753
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453
(E)-3-[4-[(tert-butylamino)methyl]phenyl]-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 59768389
4-(3-phenylprop-2-enoyl)piperazine-1-carbaldehyde
CID 85433979
ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate
CID 3334141
3-[4-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]phenyl]-N-hydroxy-N-methylprop-2-enamide
CID 139669266
(E)-N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 17271699

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-benzhydrylpiperazin-1-yl)-3-[4-(ethylaminomethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-benzhydrylpiperazin-1-yl)-3-[4-(ethylaminomethyl)phenyl]prop-2-en-1-one (CID 89214906) is (E)-1-(4-benzhydrylpiperazin-1-yl)-3-[4-(ethylaminomethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-benzhydrylpiperazin-1-yl)-3-[4-(ethylaminomethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-benzhydrylpiperazin-1-yl)-3-[4-(ethylaminomethyl)phenyl]prop-2-en-1-one is CCNCc1ccc(/C=C/C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of (E)-1-(4-benzhydrylpiperazin-1-yl)-3-[4-(ethylaminomethyl)phenyl]prop-2-en-1-one?
The InChIKey is CQKABMRBXFVEQK-ISLYRVAYSA-N. The full InChI is InChI=1S/C29H33N3O/c1-2-30-23-25-15-13-24(14-16-25)17-18-28(33)31-19-21-32(22-20-31)29(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-18,29-30H,2,19-23H2,1H3/b18-17+.
What are the key properties of (E)-1-(4-benzhydrylpiperazin-1-yl)-3-[4-(ethylaminomethyl)phenyl]prop-2-en-1-one?
(E)-1-(4-benzhydrylpiperazin-1-yl)-3-[4-(ethylaminomethyl)phenyl]prop-2-en-1-one has a molecular weight of 439.60 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-benzhydrylpiperazin-1-yl)-3-[4-(ethylaminomethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 89214906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).