(3S)-3-methyl-1-(3-methylphenyl)-4-(4-nitrobenzoyl)piperazin-2-one

C19H19N3O4 — CID 93290707

IUPAC(3S)-3-methyl-1-(3-methylphenyl)-4-(4-nitrobenzoyl)piperazin-2-one
SMILESCc1cccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](C)C2=O)c1
InChIInChI=1S/C19H19N3O4/c1-13-4-3-5-17(12-13)21-11-10-20(14(2)18(21)23)19(24)15-6-8-16(9-7-15)22(25)26/h3-9,12,14H,10-11H2,1-2H3/t14-/m0/s1
InChIKeyFFIADHLFTCVJKC-AWEZNQCLSA-N
MW353.38 g/mol
LogP2.78
Rot. Bonds3

About (3S)-3-methyl-1-(3-methylphenyl)-4-(4-nitrobenzoyl)piperazin-2-one

(3S)-3-methyl-1-(3-methylphenyl)-4-(4-nitrobenzoyl)piperazin-2-one (PubChem CID 93290707) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is (3S)-3-methyl-1-(3-methylphenyl)-4-(4-nitrobenzoyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-methyl-1-(3-methylphenyl)-4-(4-nitrobenzoyl)piperazin-2-one
PubChem CID93290707
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name(3S)-3-methyl-1-(3-methylphenyl)-4-(4-nitrobenzoyl)piperazin-2-one
SMILESCc1cccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](C)C2=O)c1
InChIInChI=1S/C19H19N3O4/c1-13-4-3-5-17(12-13)21-11-10-20(14(2)18(21)23)19(24)15-6-8-16(9-7-15)22(25)26/h3-9,12,14H,10-11H2,1-2H3/t14-/m0/s1
InChIKeyFFIADHLFTCVJKC-AWEZNQCLSA-N
XLogP2.78
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(3-methoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
CID 46036257
4-(4-chlorobenzoyl)-3-methyl-1-(3-methylphenyl)piperazin-2-one
CID 42847343
(3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
CID 93322608
(3S)-3-methyl-1-(2-methylphenyl)-4-(4-nitrobenzoyl)piperazin-2-one
CID 93322052
(3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
CID 93321874
(3R)-3-methyl-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one
CID 93322737
3-methyl-4-(2-methylbenzoyl)-1-(3-methylphenyl)piperazin-2-one
CID 24716351
1-(3-methoxyphenyl)-3-methyl-4-(3-methylbenzoyl)piperazin-2-one
CID 24715974
(3R)-1-(2,4-dichlorophenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
CID 93322651
[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 25398177
(3S)-1-(3,5-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
CID 93292634
(3R)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(3-methylbenzoyl)piperazin-2-one
CID 93292424

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-(3-methylphenyl)-4-(4-nitrobenzoyl)piperazin-2-one?
The IUPAC name of (3S)-3-methyl-1-(3-methylphenyl)-4-(4-nitrobenzoyl)piperazin-2-one (CID 93290707) is (3S)-3-methyl-1-(3-methylphenyl)-4-(4-nitrobenzoyl)piperazin-2-one.
What is the SMILES notation for (3S)-3-methyl-1-(3-methylphenyl)-4-(4-nitrobenzoyl)piperazin-2-one?
The canonical SMILES for (3S)-3-methyl-1-(3-methylphenyl)-4-(4-nitrobenzoyl)piperazin-2-one is Cc1cccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](C)C2=O)c1.
What is the InChIKey of (3S)-3-methyl-1-(3-methylphenyl)-4-(4-nitrobenzoyl)piperazin-2-one?
The InChIKey is FFIADHLFTCVJKC-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-13-4-3-5-17(12-13)21-11-10-20(14(2)18(21)23)19(24)15-6-8-16(9-7-15)22(25)26/h3-9,12,14H,10-11H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-3-methyl-1-(3-methylphenyl)-4-(4-nitrobenzoyl)piperazin-2-one?
(3S)-3-methyl-1-(3-methylphenyl)-4-(4-nitrobenzoyl)piperazin-2-one has a molecular weight of 353.38 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-(3-methylphenyl)-4-(4-nitrobenzoyl)piperazin-2-one is sourced from PubChem (CID 93290707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).