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

C30H29N3O2 — CID 17274686

IUPAC(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C30H29N3O2/c34-30(18-16-28-15-17-29(35-28)25-9-5-2-6-10-25)31-26-11-13-27(14-12-26)33-21-19-32(20-22-33)23-24-7-3-1-4-8-24/h1-18H,19-23H2,(H,31,34)/b18-16+
InChIKeyTXHLNUPCOCXOQY-FBMGVBCBSA-N
MW463.58 g/mol
LogP5.92
Rot. Bonds7

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

(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide (PubChem CID 17274686) has the molecular formula C30H29N3O2 and a molecular weight of 463.58 g/mol. Its IUPAC name is (E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
PubChem CID17274686
Molecular FormulaC30H29N3O2
Molecular Weight463.58 g/mol
Exact Mass463.23
IUPAC Name(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C30H29N3O2/c34-30(18-16-28-15-17-29(35-28)25-9-5-2-6-10-25)31-26-11-13-27(14-12-26)33-21-19-32(20-22-33)23-24-7-3-1-4-8-24/h1-18H,19-23H2,(H,31,34)/b18-16+
InChIKeyTXHLNUPCOCXOQY-FBMGVBCBSA-N
XLogP5.92
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.92
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)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide
CID 1128763
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 17111967
(E)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17274359
(E)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17098746
(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)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17313460
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)-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-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17334751
(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 46698969
(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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide (CID 17274686) is (E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide is O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of (E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
The InChIKey is TXHLNUPCOCXOQY-FBMGVBCBSA-N. The full InChI is InChI=1S/C30H29N3O2/c34-30(18-16-28-15-17-29(35-28)25-9-5-2-6-10-25)31-26-11-13-27(14-12-26)33-21-19-32(20-22-33)23-24-7-3-1-4-8-24/h1-18H,19-23H2,(H,31,34)/b18-16+.
What are the key properties of (E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide has a molecular weight of 463.58 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 17274686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).