2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(5-methylfuran-2-yl)-N-phenylprop-2-enamide

C27H27N3O4 — CID 91969849

IUPAC2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(5-methylfuran-2-yl)-N-phenylprop-2-enamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)C(=Cc3ccc(C)o3)C(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C27H27N3O4/c1-19-8-13-24(34-19)18-25(26(32)28-22-6-4-3-5-7-22)27(33)30-16-14-29(15-17-30)23-11-9-21(10-12-23)20(2)31/h3-13,18H,14-17H2,1-2H3,(H,28,32)
InChIKeyLNKGABOFFPVVGD-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.16
Rot. Bonds6

About 2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(5-methylfuran-2-yl)-N-phenylprop-2-enamide

2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(5-methylfuran-2-yl)-N-phenylprop-2-enamide (PubChem CID 91969849) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(5-methylfuran-2-yl)-N-phenylprop-2-enamide.

Molecular Properties

Compound Name2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(5-methylfuran-2-yl)-N-phenylprop-2-enamide
PubChem CID91969849
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(5-methylfuran-2-yl)-N-phenylprop-2-enamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)C(=Cc3ccc(C)o3)C(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C27H27N3O4/c1-19-8-13-24(34-19)18-25(26(32)28-22-6-4-3-5-7-22)27(33)30-16-14-29(15-17-30)23-11-9-21(10-12-23)20(2)31/h3-13,18H,14-17H2,1-2H3,(H,28,32)
InChIKeyLNKGABOFFPVVGD-UHFFFAOYSA-N
XLogP4.16
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(2-fluorophenyl)-N-phenylprop-2-enamide
CID 87048180
(E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-(4-phenylpiperazine-1-carbonyl)prop-2-enamide
CID 87048288
(Z)-N-(4-acetylphenyl)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108856509
4-(4-acetylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 8660392
N-(3-acetylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108515042
(Z)-N-[4-[1-[4-(1,3-dioxoisoindol-2-yl)benzoyl]piperidin-4-yl]phenyl]-2-methyl-3-(5-methylfuran-2-yl)prop-2-enamide
CID 171698576
N-phenyl-4-(4-phenylpiperazine-1-carbonyl)benzamide
CID 109048202
(E)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17098746
N-(4-acetylphenyl)-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86920409
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 6930719
N-(4-acetylphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 712902
N-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 71822640

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(5-methylfuran-2-yl)-N-phenylprop-2-enamide?
The IUPAC name of 2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(5-methylfuran-2-yl)-N-phenylprop-2-enamide (CID 91969849) is 2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(5-methylfuran-2-yl)-N-phenylprop-2-enamide.
What is the SMILES notation for 2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(5-methylfuran-2-yl)-N-phenylprop-2-enamide?
The canonical SMILES for 2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(5-methylfuran-2-yl)-N-phenylprop-2-enamide is CC(=O)c1ccc(N2CCN(C(=O)C(=Cc3ccc(C)o3)C(=O)Nc3ccccc3)CC2)cc1.
What is the InChIKey of 2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(5-methylfuran-2-yl)-N-phenylprop-2-enamide?
The InChIKey is LNKGABOFFPVVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-19-8-13-24(34-19)18-25(26(32)28-22-6-4-3-5-7-22)27(33)30-16-14-29(15-17-30)23-11-9-21(10-12-23)20(2)31/h3-13,18H,14-17H2,1-2H3,(H,28,32).
What are the key properties of 2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(5-methylfuran-2-yl)-N-phenylprop-2-enamide?
2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(5-methylfuran-2-yl)-N-phenylprop-2-enamide has a molecular weight of 457.53 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(5-methylfuran-2-yl)-N-phenylprop-2-enamide is sourced from PubChem (CID 91969849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).