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

C20H21ClN4O4 — CID 3695765

IUPAC1-[4-[4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ccc(/N=C/c3cc(Cl)cc([N+](=O)[O-])c3O)cc2)CC1
InChIInChI=1S/C20H21ClN4O4/c1-2-19(26)24-9-7-23(8-10-24)17-5-3-16(4-6-17)22-13-14-11-15(21)12-18(20(14)27)25(28)29/h3-6,11-13,27H,2,7-10H2,1H3/b22-13+
InChIKeyNVSBZYINVZPAOU-LPYMAVHISA-N
MW416.87 g/mol
LogP3.76
Rot. Bonds5

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

1-[4-[4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]propan-1-one (PubChem CID 3695765) has the molecular formula C20H21ClN4O4 and a molecular weight of 416.87 g/mol. Its IUPAC name is 1-[4-[4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]propan-1-one
PubChem CID3695765
Molecular FormulaC20H21ClN4O4
Molecular Weight416.87 g/mol
Exact Mass416.13
IUPAC Name1-[4-[4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ccc(/N=C/c3cc(Cl)cc([N+](=O)[O-])c3O)cc2)CC1
InChIInChI=1S/C20H21ClN4O4/c1-2-19(26)24-9-7-23(8-10-24)17-5-3-16(4-6-17)22-13-14-11-15(21)12-18(20(14)27)25(28)29/h3-6,11-13,27H,2,7-10H2,1H3/b22-13+
InChIKeyNVSBZYINVZPAOU-LPYMAVHISA-N
XLogP3.76
TPSA99.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 53.76
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

2-methoxy-4-nitro-6-[[4-(4-propanoylpiperazin-1-yl)phenyl]iminomethyl]phenolate
CID 7105489
1-[4-[4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]butan-1-one
CID 3472801
4-chloro-2-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]iminomethyl]-6-nitrophenolate
CID 7101777
4-chloro-2-[(4-methoxyphenyl)iminomethyl]-6-nitrophenol
CID 135595071
4-chloro-2-[(3-ethylphenyl)iminomethyl]-6-nitrophenol
CID 135595533
butyl 4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzoate
CID 171978836
4-chloro-2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-nitrophenol
CID 135774266
3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N,N-diethylbenzamide
CID 135758045
4-chloro-2-[(3-chloro-4-fluorophenyl)iminomethyl]-6-nitrophenol
CID 135595288
4-chloro-2-(naphthalen-2-yliminomethyl)-6-nitrophenol
CID 135595089
dimethyl 5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzene-1,3-dicarboxylate
CID 135595460
2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-chloro-6-nitrophenol
CID 959908

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]propan-1-one (CID 3695765) is 1-[4-[4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2ccc(/N=C/c3cc(Cl)cc([N+](=O)[O-])c3O)cc2)CC1.
What is the InChIKey of 1-[4-[4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is NVSBZYINVZPAOU-LPYMAVHISA-N. The full InChI is InChI=1S/C20H21ClN4O4/c1-2-19(26)24-9-7-23(8-10-24)17-5-3-16(4-6-17)22-13-14-11-15(21)12-18(20(14)27)25(28)29/h3-6,11-13,27H,2,7-10H2,1H3/b22-13+.
What are the key properties of 1-[4-[4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]propan-1-one?
1-[4-[4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 416.87 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 3695765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).