[4-[4-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]phenyl]piperazin-1-yl]-(furan-2-yl)methanone

C23H22BrN3O3 — CID 1397300

IUPAC[4-[4-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]phenyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1cc(Br)c(O)c(/C=N/c2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c1
InChIInChI=1S/C23H22BrN3O3/c1-16-13-17(22(28)20(24)14-16)15-25-18-4-6-19(7-5-18)26-8-10-27(11-9-26)23(29)21-3-2-12-30-21/h2-7,12-15,28H,8-11H2,1H3/b25-15+
InChIKeyHWDPKFJSBIGOBD-MFKUBSTISA-N
MW468.35 g/mol
LogP4.77
Rot. Bonds4

About [4-[4-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]phenyl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[4-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]phenyl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 1397300) has the molecular formula C23H22BrN3O3 and a molecular weight of 468.35 g/mol. Its IUPAC name is [4-[4-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]phenyl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[4-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]phenyl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID1397300
Molecular FormulaC23H22BrN3O3
Molecular Weight468.35 g/mol
Exact Mass467.08
IUPAC Name[4-[4-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]phenyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1cc(Br)c(O)c(/C=N/c2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c1
InChIInChI=1S/C23H22BrN3O3/c1-16-13-17(22(28)20(24)14-16)15-25-18-4-6-19(7-5-18)26-8-10-27(11-9-26)23(29)21-3-2-12-30-21/h2-7,12-15,28H,8-11H2,1H3/b25-15+
InChIKeyHWDPKFJSBIGOBD-MFKUBSTISA-N
XLogP4.77
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.35
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]iminomethyl]-6-nitrophenolate
CID 7101777
[4-[4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 1396278
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]benzoate
CID 110672918
2-bromo-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 2231786
[4-[4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 1395862
[4-(3-chlorophenyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 669410
1-[4-[4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]butan-1-one
CID 3472801
N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(4-methylphenoxy)acetamide
CID 3161566
N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-3-methoxybenzamide
CID 3161473
[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 3433092
[4-(6-amino-5-methyl-3-pyridinyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 83970287
furan-2-yl-[4-(2-methoxy-4,6-dimethylbenzoyl)piperazin-1-yl]methanone
CID 110764965

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]phenyl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[4-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]phenyl]piperazin-1-yl]-(furan-2-yl)methanone (CID 1397300) is [4-[4-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]phenyl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[4-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]phenyl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[4-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]phenyl]piperazin-1-yl]-(furan-2-yl)methanone is Cc1cc(Br)c(O)c(/C=N/c2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c1.
What is the InChIKey of [4-[4-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]phenyl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is HWDPKFJSBIGOBD-MFKUBSTISA-N. The full InChI is InChI=1S/C23H22BrN3O3/c1-16-13-17(22(28)20(24)14-16)15-25-18-4-6-19(7-5-18)26-8-10-27(11-9-26)23(29)21-3-2-12-30-21/h2-7,12-15,28H,8-11H2,1H3/b25-15+.
What are the key properties of [4-[4-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]phenyl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[4-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]phenyl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 468.35 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]phenyl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 1397300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).