[4-(methylamino)-3-nitrophenyl]-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone

C17H20N5O3+ — CID 9254923

IUPAC[4-(methylamino)-3-nitrophenyl]-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone
SMILESCNc1ccc(C(=O)N2CCN(c3cc[nH+]cc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19N5O3/c1-18-15-3-2-13(12-16(15)22(24)25)17(23)21-10-8-20(9-11-21)14-4-6-19-7-5-14/h2-7,12,18H,8-11H2,1H3/p+1
InChIKeyFSSYGOAHBCSBMT-UHFFFAOYSA-O
MW342.38 g/mol
LogP1.41
Rot. Bonds4

About [4-(methylamino)-3-nitrophenyl]-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone

[4-(methylamino)-3-nitrophenyl]-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone (PubChem CID 9254923) has the molecular formula C17H20N5O3+ and a molecular weight of 342.38 g/mol. Its IUPAC name is [4-(methylamino)-3-nitrophenyl]-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(methylamino)-3-nitrophenyl]-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone
PubChem CID9254923
Molecular FormulaC17H20N5O3+
Molecular Weight342.38 g/mol
Exact Mass342.16
IUPAC Name[4-(methylamino)-3-nitrophenyl]-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone
SMILESCNc1ccc(C(=O)N2CCN(c3cc[nH+]cc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19N5O3/c1-18-15-3-2-13(12-16(15)22(24)25)17(23)21-10-8-20(9-11-21)14-4-6-19-7-5-14/h2-7,12,18H,8-11H2,1H3/p+1
InChIKeyFSSYGOAHBCSBMT-UHFFFAOYSA-O
XLogP1.41
TPSA92.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[4-(4-chlorophenyl)piperazin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 52724340
[4-(hydroxymethyl)piperidin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
CID 62185375
[4-(benzenesulfonyl)piperazin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
CID 9161199
1-(azepan-1-yl)-2-[4-[4-(methylamino)-3-nitrobenzoyl]piperazin-1-yl]ethanone
CID 35609927
[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973
[4-(4-chlorophenyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone
CID 55971317
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
4-fluoro-N-[1-[4-(methylamino)-3-nitrobenzoyl]piperidin-4-yl]benzamide
CID 32507530
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
CID 27828010
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
[4-(dimethylamino)-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9081443
(4-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone;hydrochloride
CID 119374093

Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)-3-nitrophenyl]-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-(methylamino)-3-nitrophenyl]-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone (CID 9254923) is [4-(methylamino)-3-nitrophenyl]-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(methylamino)-3-nitrophenyl]-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(methylamino)-3-nitrophenyl]-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone is CNc1ccc(C(=O)N2CCN(c3cc[nH+]cc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [4-(methylamino)-3-nitrophenyl]-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone?
The InChIKey is FSSYGOAHBCSBMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N5O3/c1-18-15-3-2-13(12-16(15)22(24)25)17(23)21-10-8-20(9-11-21)14-4-6-19-7-5-14/h2-7,12,18H,8-11H2,1H3/p+1.
What are the key properties of [4-(methylamino)-3-nitrophenyl]-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone?
[4-(methylamino)-3-nitrophenyl]-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone has a molecular weight of 342.38 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)-3-nitrophenyl]-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 9254923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).