(E)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide

C31H29N3O3 — CID 17098746

IUPAC(E)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)cc3)CC2)cc1
InChIInChI=1S/C31H29N3O3/c1-23-7-9-25(10-8-23)31(36)34-21-19-33(20-22-34)27-13-11-26(12-14-27)32-30(35)18-16-28-15-17-29(37-28)24-5-3-2-4-6-24/h2-18H,19-22H2,1H3,(H,32,35)/b18-16+
InChIKeyBLEBTNQZTISIQY-FBMGVBCBSA-N
MW491.59 g/mol
LogP5.87
Rot. Bonds6

About (E)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide

(E)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide (PubChem CID 17098746) has the molecular formula C31H29N3O3 and a molecular weight of 491.59 g/mol. Its IUPAC name is (E)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
PubChem CID17098746
Molecular FormulaC31H29N3O3
Molecular Weight491.59 g/mol
Exact Mass491.22
IUPAC Name(E)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)cc3)CC2)cc1
InChIInChI=1S/C31H29N3O3/c1-23-7-9-25(10-8-23)31(36)34-21-19-33(20-22-34)27-13-11-26(12-14-27)32-30(35)18-16-28-15-17-29(37-28)24-5-3-2-4-6-24/h2-18H,19-22H2,1H3,(H,32,35)/b18-16+
InChIKeyBLEBTNQZTISIQY-FBMGVBCBSA-N
XLogP5.87
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 17358570
(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17274686
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide
CID 17358594
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide
CID 17050142
(E)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 17066273
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 4575677
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 71951984
(E)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17313460
(E)-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17334751
(E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
CID 17092833
(E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 17092837
N-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 71822640

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide (CID 17098746) is (E)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide is Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)cc3)CC2)cc1.
What is the InChIKey of (E)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
The InChIKey is BLEBTNQZTISIQY-FBMGVBCBSA-N. The full InChI is InChI=1S/C31H29N3O3/c1-23-7-9-25(10-8-23)31(36)34-21-19-33(20-22-34)27-13-11-26(12-14-27)32-30(35)18-16-28-15-17-29(37-28)24-5-3-2-4-6-24/h2-18H,19-22H2,1H3,(H,32,35)/b18-16+.
What are the key properties of (E)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
(E)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide has a molecular weight of 491.59 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 17098746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).