N-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]phenyl]-2-methylpropanamide

C21H23ClN4O4 — CID 55616659

IUPACN-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C21H23ClN4O4/c1-14(2)20(27)23-17-6-3-15(4-7-17)21(28)25-11-9-24(10-12-25)18-8-5-16(22)13-19(18)26(29)30/h3-8,13-14H,9-12H2,1-2H3,(H,23,27)
InChIKeyUPUKEIJNXGKSQI-UHFFFAOYSA-N
MW430.89 g/mol
LogP3.81
Rot. Bonds5

About N-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]phenyl]-2-methylpropanamide

N-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]phenyl]-2-methylpropanamide (PubChem CID 55616659) has the molecular formula C21H23ClN4O4 and a molecular weight of 430.89 g/mol. Its IUPAC name is N-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]phenyl]-2-methylpropanamide
PubChem CID55616659
Molecular FormulaC21H23ClN4O4
Molecular Weight430.89 g/mol
Exact Mass430.14
IUPAC NameN-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C21H23ClN4O4/c1-14(2)20(27)23-17-6-3-15(4-7-17)21(28)25-11-9-24(10-12-25)18-8-5-16(22)13-19(18)26(29)30/h3-8,13-14H,9-12H2,1-2H3,(H,23,27)
InChIKeyUPUKEIJNXGKSQI-UHFFFAOYSA-N
XLogP3.81
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 4211890
4-(4-chloro-2-nitrophenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 55411358
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2-methylpropanamide
CID 3161464
N-[4-(2-methylpropanoylamino)phenyl]-4-(2-nitrophenyl)piperazine-1-carboxamide
CID 55698823
[4-(2,4-dinitrophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 36724266
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 27808445
N-[4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]-2-methylpropanamide
CID 55605200
(2-chloro-5-iodophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 2896488
3H-benzimidazol-5-yl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808577
4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide
CID 25355685
4-(4-acetylpiperazin-1-yl)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 51192088

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]phenyl]-2-methylpropanamide (CID 55616659) is N-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of N-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]phenyl]-2-methylpropanamide?
The InChIKey is UPUKEIJNXGKSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O4/c1-14(2)20(27)23-17-6-3-15(4-7-17)21(28)25-11-9-24(10-12-25)18-8-5-16(22)13-19(18)26(29)30/h3-8,13-14H,9-12H2,1-2H3,(H,23,27).
What are the key properties of N-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]phenyl]-2-methylpropanamide?
N-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]phenyl]-2-methylpropanamide has a molecular weight of 430.89 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 55616659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).