1-[4-[4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]butan-1-one

C21H23BrN4O4 — CID 3472801

IUPAC1-[4-[4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2ccc(/N=C/c3cc([N+](=O)[O-])cc(Br)c3O)cc2)CC1
InChIInChI=1S/C21H23BrN4O4/c1-2-3-20(27)25-10-8-24(9-11-25)17-6-4-16(5-7-17)23-14-15-12-18(26(29)30)13-19(22)21(15)28/h4-7,12-14,28H,2-3,8-11H2,1H3/b23-14+
InChIKeyRBVAWBSJVXBLDF-OEAKJJBVSA-N
MW475.34 g/mol
LogP4.26
Rot. Bonds6

About 1-[4-[4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]butan-1-one

1-[4-[4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]butan-1-one (PubChem CID 3472801) has the molecular formula C21H23BrN4O4 and a molecular weight of 475.34 g/mol. Its IUPAC name is 1-[4-[4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]butan-1-one
PubChem CID3472801
Molecular FormulaC21H23BrN4O4
Molecular Weight475.34 g/mol
Exact Mass474.09
IUPAC Name1-[4-[4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2ccc(/N=C/c3cc([N+](=O)[O-])cc(Br)c3O)cc2)CC1
InChIInChI=1S/C21H23BrN4O4/c1-2-3-20(27)25-10-8-24(9-11-25)17-6-4-16(5-7-17)23-14-15-12-18(26(29)30)13-19(22)21(15)28/h4-7,12-14,28H,2-3,8-11H2,1H3/b23-14+
InChIKeyRBVAWBSJVXBLDF-OEAKJJBVSA-N
XLogP4.26
TPSA99.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
2-methoxy-4-nitro-6-[[4-(4-propanoylpiperazin-1-yl)phenyl]iminomethyl]phenolate
CID 7105489
1-[4-[4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]propan-1-one
CID 3695765
2-bromo-4-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 137076581
2-bromo-6-[(4-bromo-3-methylphenyl)iminomethyl]-4-nitrophenol
CID 137138148
1-[4-(4-nitrophenyl)piperazin-1-yl]undecan-1-one
CID 4640074
2-bromo-6-[[2-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol
CID 137084935
1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)urea
CID 5023525
2-bromo-6-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-4-nitrophenol
CID 137043467
[4-[4-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]phenyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1397300
2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzoic acid
CID 5066193
4-nitro-2-[(4-piperidin-1-ylphenyl)iminomethyl]phenolate
CID 7568863

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]butan-1-one (CID 3472801) is 1-[4-[4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(c2ccc(/N=C/c3cc([N+](=O)[O-])cc(Br)c3O)cc2)CC1.
What is the InChIKey of 1-[4-[4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]butan-1-one?
The InChIKey is RBVAWBSJVXBLDF-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H23BrN4O4/c1-2-3-20(27)25-10-8-24(9-11-25)17-6-4-16(5-7-17)23-14-15-12-18(26(29)30)13-19(22)21(15)28/h4-7,12-14,28H,2-3,8-11H2,1H3/b23-14+.
What are the key properties of 1-[4-[4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]butan-1-one?
1-[4-[4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]butan-1-one has a molecular weight of 475.34 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 3472801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).