(E)-3-[5-(4-amino-2-bromophenyl)furan-2-yl]-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one

C23H22BrN3O2 — CID 132591144

IUPAC(E)-3-[5-(4-amino-2-bromophenyl)furan-2-yl]-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
SMILESNc1ccc(-c2ccc(/C=C/C(=O)N3CCN(c4ccccc4)CC3)o2)c(Br)c1
InChIInChI=1S/C23H22BrN3O2/c24-21-16-17(25)6-9-20(21)22-10-7-19(29-22)8-11-23(28)27-14-12-26(13-15-27)18-4-2-1-3-5-18/h1-11,16H,12-15,25H2/b11-8+
InChIKeyNURHZKIKPWOVEF-DHZHZOJOSA-N
MW452.35 g/mol
LogP4.65
Rot. Bonds4

About (E)-3-[5-(4-amino-2-bromophenyl)furan-2-yl]-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one

(E)-3-[5-(4-amino-2-bromophenyl)furan-2-yl]-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 132591144) has the molecular formula C23H22BrN3O2 and a molecular weight of 452.35 g/mol. Its IUPAC name is (E)-3-[5-(4-amino-2-bromophenyl)furan-2-yl]-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-(4-amino-2-bromophenyl)furan-2-yl]-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
PubChem CID132591144
Molecular FormulaC23H22BrN3O2
Molecular Weight452.35 g/mol
Exact Mass451.09
IUPAC Name(E)-3-[5-(4-amino-2-bromophenyl)furan-2-yl]-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
SMILESNc1ccc(-c2ccc(/C=C/C(=O)N3CCN(c4ccccc4)CC3)o2)c(Br)c1
InChIInChI=1S/C23H22BrN3O2/c24-21-16-17(25)6-9-20(21)22-10-7-19(29-22)8-11-23(28)27-14-12-26(13-15-27)18-4-2-1-3-5-18/h1-11,16H,12-15,25H2/b11-8+
InChIKeyNURHZKIKPWOVEF-DHZHZOJOSA-N
XLogP4.65
TPSA62.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]furan-2-carboxamide
CID 1316619
N-[4-(4-benzoyl-1-piperazinyl)phenyl]-5-bromo-2-furamide
CID 1253909
(E)-3-[5-(2-Bromo-4-nitro-phenyl)-furan-2-yl]-2-(4-phenyl-piperazine-1-carbonyl)-acrylonitrile
CID 1911227
5-(4-bromophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 1017506
4-(dimethylamino)-N-[4-[5-[4-[4-(dimethylamino)butanoylamino]phenyl]furan-2-yl]phenyl]butanamide
CID 10412715
1-[4-[4-[[5-(4-Bromophenyl)furan-2-yl]methylamino]phenyl]piperazin-1-yl]ethanone
CID 44142154
N-[4-(1-benzofuran-2-yl)phenyl]-2-(4-bromophenyl)acetamide
CID 153523835
3-(5-(4-Bromophenyl)-2-furyl)-N-(4-butylphenyl)propanamide
CID 24212777
3-(5-(4-Bromophenyl)-2-furyl)-N-(4-methylphenyl)propanamide
CID 24212779
(E)-ethyl 4-(3-(5-(2-bromophenyl)furan-2-yl)-2-cyanoacrylamido)benzoate
CID 5569194
Ethyl 4-{[2-[(2-bromobenzoyl)amino]-3-(2-furyl)acryloyl]amino}benzoate
CID 5729085
(3E)-1-[(2-bromophenyl)methyl]-3-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-phenylpyrrol-2-one
CID 172462544

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-amino-2-bromophenyl)furan-2-yl]-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-(4-amino-2-bromophenyl)furan-2-yl]-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one (CID 132591144) is (E)-3-[5-(4-amino-2-bromophenyl)furan-2-yl]-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-(4-amino-2-bromophenyl)furan-2-yl]-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-(4-amino-2-bromophenyl)furan-2-yl]-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one is Nc1ccc(-c2ccc(/C=C/C(=O)N3CCN(c4ccccc4)CC3)o2)c(Br)c1.
What is the InChIKey of (E)-3-[5-(4-amino-2-bromophenyl)furan-2-yl]-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is NURHZKIKPWOVEF-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H22BrN3O2/c24-21-16-17(25)6-9-20(21)22-10-7-19(29-22)8-11-23(28)27-14-12-26(13-15-27)18-4-2-1-3-5-18/h1-11,16H,12-15,25H2/b11-8+.
What are the key properties of (E)-3-[5-(4-amino-2-bromophenyl)furan-2-yl]-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-[5-(4-amino-2-bromophenyl)furan-2-yl]-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 452.35 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-amino-2-bromophenyl)furan-2-yl]-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 132591144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).