1-[4-(1-phenacylbenzimidazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one

C28H26N4O2 — CID 3936300

IUPAC1-[4-(1-phenacylbenzimidazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(Cn1c(N2CCN(C(=O)C=Cc3ccccc3)CC2)nc2ccccc21)c1ccccc1
InChIInChI=1S/C28H26N4O2/c33-26(23-11-5-2-6-12-23)21-32-25-14-8-7-13-24(25)29-28(32)31-19-17-30(18-20-31)27(34)16-15-22-9-3-1-4-10-22/h1-16H,17-21H2
InChIKeyACGDBYBDYPPQOD-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.28
Rot. Bonds6

About 1-[4-(1-phenacylbenzimidazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one

1-[4-(1-phenacylbenzimidazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 3936300) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 1-[4-(1-phenacylbenzimidazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(1-phenacylbenzimidazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID3936300
Molecular FormulaC28H26N4O2
Molecular Weight450.54 g/mol
Exact Mass450.21
IUPAC Name1-[4-(1-phenacylbenzimidazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(Cn1c(N2CCN(C(=O)C=Cc3ccccc3)CC2)nc2ccccc21)c1ccccc1
InChIInChI=1S/C28H26N4O2/c33-26(23-11-5-2-6-12-23)21-32-25-14-8-7-13-24(25)29-28(32)31-19-17-30(18-20-31)27(34)16-15-22-9-3-1-4-10-22/h1-16H,17-21H2
InChIKeyACGDBYBDYPPQOD-UHFFFAOYSA-N
XLogP4.28
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[3-(1-phenacylbenzimidazol-2-yl)propyl]-3-phenylprop-2-enamide
CID 16986215
(E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-phenylprop-2-en-1-one
CID 6260079
(Z)-N-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
CID 16970891
2-(2-morpholin-4-ylbenzimidazol-1-yl)acetic acid
CID 46784645
3-phenyl-1-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 71961230
(E)-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9048300
[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperazin-1-yl]-phenylmethanone;hydrate
CID 110168643
(E)-3-[4-[[4-(1-benzoylbenzimidazol-2-yl)piperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 50992239
2-[2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazol-1-yl]-1-phenylethanone
CID 16999755
4-(3-phenylprop-2-enoyl)piperazine-1-carbaldehyde
CID 85433979
(E)-3-phenyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
CID 108567613
N-hydroxy-3-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenyl]prop-2-enamide
CID 75068138

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-phenacylbenzimidazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[4-(1-phenacylbenzimidazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 3936300) is 1-[4-(1-phenacylbenzimidazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[4-(1-phenacylbenzimidazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[4-(1-phenacylbenzimidazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one is O=C(Cn1c(N2CCN(C(=O)C=Cc3ccccc3)CC2)nc2ccccc21)c1ccccc1.
What is the InChIKey of 1-[4-(1-phenacylbenzimidazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is ACGDBYBDYPPQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2/c33-26(23-11-5-2-6-12-23)21-32-25-14-8-7-13-24(25)29-28(32)31-19-17-30(18-20-31)27(34)16-15-22-9-3-1-4-10-22/h1-16H,17-21H2.
What are the key properties of 1-[4-(1-phenacylbenzimidazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
1-[4-(1-phenacylbenzimidazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 450.54 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-phenacylbenzimidazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 3936300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).