2-methyl-1-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]propan-1-one

C16H21N3O4 — CID 18159852

IUPAC2-methyl-1-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(C(=O)N2CCN(C(=O)C(C)C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O4/c1-11(2)15(20)17-7-9-18(10-8-17)16(21)13-6-4-5-12(3)14(13)19(22)23/h4-6,11H,7-10H2,1-3H3
InChIKeyGKPOGYYQMSYKRD-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.84
Rot. Bonds3

About 2-methyl-1-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]propan-1-one

2-methyl-1-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]propan-1-one (PubChem CID 18159852) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-methyl-1-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]propan-1-one
PubChem CID18159852
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name2-methyl-1-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(C(=O)N2CCN(C(=O)C(C)C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O4/c1-11(2)15(20)17-7-9-18(10-8-17)16(21)13-6-4-5-12(3)14(13)19(22)23/h4-6,11H,7-10H2,1-3H3
InChIKeyGKPOGYYQMSYKRD-UHFFFAOYSA-N
XLogP1.84
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.84
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

(3-methyl-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 4663299
(4-ethylpiperazin-1-yl)-(3-methyl-2-nitrophenyl)methanone
CID 4647856
(3-methyl-2-nitrophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51252177
2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]acetonitrile
CID 62647342
(3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4180736
[4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride
CID 119560462
[4-methyl-4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone
CID 115304475
methyl 1-(3-methyl-2-nitrobenzoyl)piperidine-4-carboxylate
CID 4997338
(3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 42572582
4-(3-methyl-2-nitrobenzoyl)piperazin-2-one
CID 31094939
[3-(methylamino)pyrrolidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride
CID 119413694
(3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 30893338

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]propan-1-one (CID 18159852) is 2-methyl-1-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]propan-1-one is Cc1cccc(C(=O)N2CCN(C(=O)C(C)C)CC2)c1[N+](=O)[O-].
What is the InChIKey of 2-methyl-1-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]propan-1-one?
The InChIKey is GKPOGYYQMSYKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-11(2)15(20)17-7-9-18(10-8-17)16(21)13-6-4-5-12(3)14(13)19(22)23/h4-6,11H,7-10H2,1-3H3.
What are the key properties of 2-methyl-1-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]propan-1-one?
2-methyl-1-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]propan-1-one has a molecular weight of 319.36 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 18159852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).