(3-methyl-4-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone

C23H24N3O3+ — CID 9194142

IUPAC(3-methyl-4-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESCc1cc(C(=O)N2CC[NH+](Cc3cccc4ccccc34)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H23N3O3/c1-17-15-19(9-10-22(17)26(28)29)23(27)25-13-11-24(12-14-25)16-20-7-4-6-18-5-2-3-8-21(18)20/h2-10,15H,11-14,16H2,1H3/p+1
InChIKeyJTHMPCHPLXCTKB-UHFFFAOYSA-O
MW390.46 g/mol
LogP2.60
Rot. Bonds4

About (3-methyl-4-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone

(3-methyl-4-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone (PubChem CID 9194142) has the molecular formula C23H24N3O3+ and a molecular weight of 390.46 g/mol. Its IUPAC name is (3-methyl-4-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(3-methyl-4-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
PubChem CID9194142
Molecular FormulaC23H24N3O3+
Molecular Weight390.46 g/mol
Exact Mass390.18
IUPAC Name(3-methyl-4-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESCc1cc(C(=O)N2CC[NH+](Cc3cccc4ccccc34)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H23N3O3/c1-17-15-19(9-10-22(17)26(28)29)23(27)25-13-11-24(12-14-25)16-20-7-4-6-18-5-2-3-8-21(18)20/h2-10,15H,11-14,16H2,1H3/p+1
InChIKeyJTHMPCHPLXCTKB-UHFFFAOYSA-O
XLogP2.60
TPSA67.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluoro-3-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9398000
(3,4-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9397338
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 8797010
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9397346
N-(2,6-dimethylphenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-ium-1-yl]acetamide
CID 9021440
[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 4742864
4-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile
CID 9397229
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone
CID 2230762
(3-fluoro-4-methylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 9092139
(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 9245657
(3-methyl-4-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 41418666

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone?
The IUPAC name of (3-methyl-4-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone (CID 9194142) is (3-methyl-4-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (3-methyl-4-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (3-methyl-4-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone is Cc1cc(C(=O)N2CC[NH+](Cc3cccc4ccccc34)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of (3-methyl-4-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone?
The InChIKey is JTHMPCHPLXCTKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23N3O3/c1-17-15-19(9-10-22(17)26(28)29)23(27)25-13-11-24(12-14-25)16-20-7-4-6-18-5-2-3-8-21(18)20/h2-10,15H,11-14,16H2,1H3/p+1.
What are the key properties of (3-methyl-4-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone?
(3-methyl-4-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone has a molecular weight of 390.46 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 9194142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).