[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone

C18H20N3O3+ — CID 7123985

IUPAC[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone
SMILESC[NH+]1CCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H19N3O3/c1-19-9-11-20(12-10-19)16-8-7-15(13-17(16)21(23)24)18(22)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3/p+1
InChIKeyIOIWNQFKYZGKBN-UHFFFAOYSA-O
MW326.38 g/mol
LogP1.16
Rot. Bonds4

About [4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone

[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone (PubChem CID 7123985) has the molecular formula C18H20N3O3+ and a molecular weight of 326.38 g/mol. Its IUPAC name is [4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone
PubChem CID7123985
Molecular FormulaC18H20N3O3+
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC Name[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone
SMILESC[NH+]1CCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H19N3O3/c1-19-9-11-20(12-10-19)16-8-7-15(13-17(16)21(23)24)18(22)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3/p+1
InChIKeyIOIWNQFKYZGKBN-UHFFFAOYSA-O
XLogP1.16
TPSA67.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 51.16
H-Bond Donors ≤ 51
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

[4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 60505996
1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 133285421
[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-phenylmethanone
CID 5070114
[4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 86879062
1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide
CID 24567410
[4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 133271350
[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-phenylmethanone
CID 15205892
[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 24680542
[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 60598827
[4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 36724783
(4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 2898402
[4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone
CID 3364898

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone (CID 7123985) is [4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone is C[NH+]1CCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone?
The InChIKey is IOIWNQFKYZGKBN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19N3O3/c1-19-9-11-20(12-10-19)16-8-7-15(13-17(16)21(23)24)18(22)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3/p+1.
What are the key properties of [4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone?
[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone has a molecular weight of 326.38 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 7123985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).