1-methyl-4-[4-[(3-nitrophenyl)methyl]piperazine-1-carbonyl]pyridin-2-one

C18H20N4O4 — CID 48733231

IUPAC1-methyl-4-[4-[(3-nitrophenyl)methyl]piperazine-1-carbonyl]pyridin-2-one
SMILESCn1ccc(C(=O)N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1=O
InChIInChI=1S/C18H20N4O4/c1-19-6-5-15(12-17(19)23)18(24)21-9-7-20(8-10-21)13-14-3-2-4-16(11-14)22(25)26/h2-6,11-12H,7-10,13H2,1H3
InChIKeyMAZQKWCICIFRBY-UHFFFAOYSA-N
MW356.38 g/mol
LogP1.25
Rot. Bonds4

About 1-methyl-4-[4-[(3-nitrophenyl)methyl]piperazine-1-carbonyl]pyridin-2-one

1-methyl-4-[4-[(3-nitrophenyl)methyl]piperazine-1-carbonyl]pyridin-2-one (PubChem CID 48733231) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 1-methyl-4-[4-[(3-nitrophenyl)methyl]piperazine-1-carbonyl]pyridin-2-one.

Molecular Properties

Compound Name1-methyl-4-[4-[(3-nitrophenyl)methyl]piperazine-1-carbonyl]pyridin-2-one
PubChem CID48733231
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name1-methyl-4-[4-[(3-nitrophenyl)methyl]piperazine-1-carbonyl]pyridin-2-one
SMILESCn1ccc(C(=O)N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1=O
InChIInChI=1S/C18H20N4O4/c1-19-6-5-15(12-17(19)23)18(24)21-9-7-20(8-10-21)13-14-3-2-4-16(11-14)22(25)26/h2-6,11-12H,7-10,13H2,1H3
InChIKeyMAZQKWCICIFRBY-UHFFFAOYSA-N
XLogP1.25
TPSA88.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 33078343
(3-fluorophenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366487
[3,5-bis(trifluoromethyl)phenyl]-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 60590912
(3-nitrophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572593
4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-1-methylpyridin-2-one
CID 75460696
cyclopentyl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 23854345
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone
CID 19323206
2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 63101709
4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
CID 80702376
2-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyridazin-3-one
CID 171998649
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone
CID 19325302
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367131

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-[(3-nitrophenyl)methyl]piperazine-1-carbonyl]pyridin-2-one?
The IUPAC name of 1-methyl-4-[4-[(3-nitrophenyl)methyl]piperazine-1-carbonyl]pyridin-2-one (CID 48733231) is 1-methyl-4-[4-[(3-nitrophenyl)methyl]piperazine-1-carbonyl]pyridin-2-one.
What is the SMILES notation for 1-methyl-4-[4-[(3-nitrophenyl)methyl]piperazine-1-carbonyl]pyridin-2-one?
The canonical SMILES for 1-methyl-4-[4-[(3-nitrophenyl)methyl]piperazine-1-carbonyl]pyridin-2-one is Cn1ccc(C(=O)N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1=O.
What is the InChIKey of 1-methyl-4-[4-[(3-nitrophenyl)methyl]piperazine-1-carbonyl]pyridin-2-one?
The InChIKey is MAZQKWCICIFRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-19-6-5-15(12-17(19)23)18(24)21-9-7-20(8-10-21)13-14-3-2-4-16(11-14)22(25)26/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of 1-methyl-4-[4-[(3-nitrophenyl)methyl]piperazine-1-carbonyl]pyridin-2-one?
1-methyl-4-[4-[(3-nitrophenyl)methyl]piperazine-1-carbonyl]pyridin-2-one has a molecular weight of 356.38 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[(3-nitrophenyl)methyl]piperazine-1-carbonyl]pyridin-2-one is sourced from PubChem (CID 48733231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).