N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide

C20H21Cl2N5O3 — CID 6885934

IUPACN-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21Cl2N5O3/c21-17-4-1-15(2-5-17)13-25-7-9-26(10-8-25)14-20(28)24-23-12-16-3-6-18(22)19(11-16)27(29)30/h1-6,11-12H,7-10,13-14H2,(H,24,28)/b23-12+
InChIKeyQZZDGCXIUCTWQT-FSJBWODESA-N
MW450.33 g/mol
LogP3.17
Rot. Bonds7

About N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide

N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 6885934) has the molecular formula C20H21Cl2N5O3 and a molecular weight of 450.33 g/mol. Its IUPAC name is N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
PubChem CID6885934
Molecular FormulaC20H21Cl2N5O3
Molecular Weight450.33 g/mol
Exact Mass449.10
IUPAC NameN-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21Cl2N5O3/c21-17-4-1-15(2-5-17)13-25-7-9-26(10-8-25)14-20(28)24-23-12-16-3-6-18(22)19(11-16)27(29)30/h1-6,11-12H,7-10,13-14H2,(H,24,28)/b23-12+
InChIKeyQZZDGCXIUCTWQT-FSJBWODESA-N
XLogP3.17
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(3,4-dichlorophenyl)methylideneamino]acetamide
CID 1383029
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
CID 6868355
N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-pyrrolidin-1-ylacetamide
CID 135726770
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6885856
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide
CID 126106489
N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 137064453
2-(azepan-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide
CID 786188
2-anilino-N-[(4-chloro-3-nitrophenyl)methylideneamino]acetamide
CID 679045
N-(4-benzylpiperazin-1-yl)-1-(4-chloro-3-nitrophenyl)methanimine
CID 1311667
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(2-methylphenyl)methylideneamino]acetamide
CID 1383048
N-[(2-bromophenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 1386479
N-[(E)-(2-bromophenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 6865451

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide (CID 6885934) is N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide is O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide?
The InChIKey is QZZDGCXIUCTWQT-FSJBWODESA-N. The full InChI is InChI=1S/C20H21Cl2N5O3/c21-17-4-1-15(2-5-17)13-25-7-9-26(10-8-25)14-20(28)24-23-12-16-3-6-18(22)19(11-16)27(29)30/h1-6,11-12H,7-10,13-14H2,(H,24,28)/b23-12+.
What are the key properties of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide?
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 450.33 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 6885934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).