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

C19H18ClN3O4 — CID 93321874

IUPAC(3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
SMILESCc1c(Cl)cccc1N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](C)C1=O
InChIInChI=1S/C19H18ClN3O4/c1-12-16(20)4-3-5-17(12)22-11-10-21(13(2)18(22)24)19(25)14-6-8-15(9-7-14)23(26)27/h3-9,13H,10-11H2,1-2H3/t13-/m0/s1
InChIKeyODWHLIQJTFVYBL-ZDUSSCGKSA-N
MW387.82 g/mol
LogP3.43
Rot. Bonds3

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

(3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one (PubChem CID 93321874) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is (3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
PubChem CID93321874
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Name(3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
SMILESCc1c(Cl)cccc1N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](C)C1=O
InChIInChI=1S/C19H18ClN3O4/c1-12-16(20)4-3-5-17(12)22-11-10-21(13(2)18(22)24)19(25)14-6-8-15(9-7-14)23(26)27/h3-9,13H,10-11H2,1-2H3/t13-/m0/s1
InChIKeyODWHLIQJTFVYBL-ZDUSSCGKSA-N
XLogP3.43
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 53.43
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

(3S)-3-methyl-1-(2-methylphenyl)-4-(4-nitrobenzoyl)piperazin-2-one
CID 93322052
(3R)-1-(2,4-dichlorophenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
CID 93322651
(3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one
CID 93321267
(3S)-3-methyl-1-(3-methylphenyl)-4-(4-nitrobenzoyl)piperazin-2-one
CID 93290707
1-(3-methoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
CID 46036257
(3S)-1-(3-chloro-2-methylphenyl)-4-(2-fluorobenzoyl)-3-methylpiperazin-2-one
CID 93321596
(3R)-3-methyl-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one
CID 93322737
(3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
CID 93322608
(3S)-4-(3,4-dichlorobenzoyl)-3-methyl-1-(2-methylphenyl)piperazin-2-one
CID 93322176
(3R)-1-(2-fluorophenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one
CID 93321676
1-(2-fluorophenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one
CID 24716617
4-(1,3-benzodioxole-5-carbonyl)-1-(2-chlorophenyl)-3-methylpiperazin-2-one
CID 46036244

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one?
The IUPAC name of (3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one (CID 93321874) is (3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one?
The canonical SMILES for (3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one is Cc1c(Cl)cccc1N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](C)C1=O.
What is the InChIKey of (3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one?
The InChIKey is ODWHLIQJTFVYBL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c1-12-16(20)4-3-5-17(12)22-11-10-21(13(2)18(22)24)19(25)14-6-8-15(9-7-14)23(26)27/h3-9,13H,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one?
(3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one has a molecular weight of 387.82 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one is sourced from PubChem (CID 93321874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).