2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide

C25H24ClN5O4 — CID 46664005

IUPAC2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide
SMILESO=C(CN1CCN(C(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)CC1)Nc1ccccc1Cl
InChIInChI=1S/C25H24ClN5O4/c26-20-8-4-5-9-21(20)28-24(32)17-29-12-14-30(15-13-29)25(33)18-10-11-22(23(16-18)31(34)35)27-19-6-2-1-3-7-19/h1-11,16,27H,12-15,17H2,(H,28,32)
InChIKeyBCZCVWAATUZGOP-UHFFFAOYSA-N
MW493.95 g/mol
LogP4.39
Rot. Bonds7

About 2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide

2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide (PubChem CID 46664005) has the molecular formula C25H24ClN5O4 and a molecular weight of 493.95 g/mol. Its IUPAC name is 2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide
PubChem CID46664005
Molecular FormulaC25H24ClN5O4
Molecular Weight493.95 g/mol
Exact Mass493.15
IUPAC Name2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide
SMILESO=C(CN1CCN(C(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)CC1)Nc1ccccc1Cl
InChIInChI=1S/C25H24ClN5O4/c26-20-8-4-5-9-21(20)28-24(32)17-29-12-14-30(15-13-29)25(33)18-10-11-22(23(16-18)31(34)35)27-19-6-2-1-3-7-19/h1-11,16,27H,12-15,17H2,(H,28,32)
InChIKeyBCZCVWAATUZGOP-UHFFFAOYSA-N
XLogP4.39
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.95
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 39633776
2-[4-(2-amino-5-fluoro-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 52669343
[1-(4-anilino-3-nitrobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 36802674
N-(2-chlorophenyl)-2-[4-(quinoxaline-6-carbonyl)piperazin-1-yl]acetamide
CID 9020752
2-[4-(3-aminobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide;dihydrochloride
CID 119833686
(4-anilino-3-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562685
4-[2-(2-chloroanilino)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 17447421
2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide;hydrochloride
CID 23323553
2-[4-(4-chloro-2-nitrobenzoyl)piperazin-1-yl]-N-phenylacetamide
CID 31149102
4-anilino-3-nitrobenzoic acid
CID 3824366
2-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 27859814
[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112771892

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide (CID 46664005) is 2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide is O=C(CN1CCN(C(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)CC1)Nc1ccccc1Cl.
What is the InChIKey of 2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide?
The InChIKey is BCZCVWAATUZGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O4/c26-20-8-4-5-9-21(20)28-24(32)17-29-12-14-30(15-13-29)25(33)18-10-11-22(23(16-18)31(34)35)27-19-6-2-1-3-7-19/h1-11,16,27H,12-15,17H2,(H,28,32).
What are the key properties of 2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide?
2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide has a molecular weight of 493.95 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 46664005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).