[(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone

C19H20ClN3O3 — CID 11881636

IUPAC[(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)C[C@@H]2C)cc1
InChIInChI=1S/C19H20ClN3O3/c1-13-3-5-15(6-4-13)19(24)22-10-9-21(12-14(22)2)18-8-7-16(23(25)26)11-17(18)20/h3-8,11,14H,9-10,12H2,1-2H3/t14-/m0/s1
InChIKeyRNLJLSAWTQRPIN-AWEZNQCLSA-N
MW373.84 g/mol
LogP3.91
Rot. Bonds3

About [(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone

[(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone (PubChem CID 11881636) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is [(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
PubChem CID11881636
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC Name[(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)C[C@@H]2C)cc1
InChIInChI=1S/C19H20ClN3O3/c1-13-3-5-15(6-4-13)19(24)22-10-9-21(12-14(22)2)18-8-7-16(23(25)26)11-17(18)20/h3-8,11,14H,9-10,12H2,1-2H3/t14-/m0/s1
InChIKeyRNLJLSAWTQRPIN-AWEZNQCLSA-N
XLogP3.91
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

[(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-phenylmethanone
CID 7289674
[(2R)-4-(4-chloro-2-nitrophenyl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 7283234
2-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 42706651
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
(2R)-1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine
CID 7319814
[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone
CID 93296764
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
(3R)-1-(2,4-dichlorophenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
CID 93322651
(2-bromophenyl)-[4-(2-chloro-4-nitrophenyl)-2,6-dimethylpiperazin-1-yl]methanone
CID 2919949
(2-chloro-4,5-difluorophenyl)-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 7083797
[(2S)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 93296453
tert-butyl 4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
CID 118164424

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone (CID 11881636) is [(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)C[C@@H]2C)cc1.
What is the InChIKey of [(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is RNLJLSAWTQRPIN-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20ClN3O3/c1-13-3-5-15(6-4-13)19(24)22-10-9-21(12-14(22)2)18-8-7-16(23(25)26)11-17(18)20/h3-8,11,14H,9-10,12H2,1-2H3/t14-/m0/s1.
What are the key properties of [(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone?
[(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 373.84 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 11881636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).