4-(4-fluorophenyl)-N'-methyl-N-[(2-nitrophenyl)methyl]piperazine-1-carboximidamide

C19H22FN5O2 — CID 111165097

IUPAC4-(4-fluorophenyl)-N'-methyl-N-[(2-nitrophenyl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccccc1[N+](=O)[O-])N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H22FN5O2/c1-21-19(22-14-15-4-2-3-5-18(15)25(26)27)24-12-10-23(11-13-24)17-8-6-16(20)7-9-17/h2-9H,10-14H2,1H3,(H,21,22)
InChIKeyHQZILFZIAQRJLV-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.63
Rot. Bonds4

About 4-(4-fluorophenyl)-N'-methyl-N-[(2-nitrophenyl)methyl]piperazine-1-carboximidamide

4-(4-fluorophenyl)-N'-methyl-N-[(2-nitrophenyl)methyl]piperazine-1-carboximidamide (PubChem CID 111165097) has the molecular formula C19H22FN5O2 and a molecular weight of 371.42 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N'-methyl-N-[(2-nitrophenyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N'-methyl-N-[(2-nitrophenyl)methyl]piperazine-1-carboximidamide
PubChem CID111165097
Molecular FormulaC19H22FN5O2
Molecular Weight371.42 g/mol
Exact Mass371.18
IUPAC Name4-(4-fluorophenyl)-N'-methyl-N-[(2-nitrophenyl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccccc1[N+](=O)[O-])N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H22FN5O2/c1-21-19(22-14-15-4-2-3-5-18(15)25(26)27)24-12-10-23(11-13-24)17-8-6-16(20)7-9-17/h2-9H,10-14H2,1H3,(H,21,22)
InChIKeyHQZILFZIAQRJLV-UHFFFAOYSA-N
XLogP2.63
TPSA74.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-[(2-nitrophenyl)methyl]-4-phenylpiperazine-1-carboximidamide
CID 110961515
N'-methyl-N-[(2-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206927
N'-methyl-N-[(2-nitrophenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220677
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111232535
N'-methyl-N-[(2-nitrophenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733583
N'-methyl-N-[(2-nitrophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441612
2-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-phenylacetamide
CID 111165421
ethyl 1-[N'-methyl-N-[(2-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155398
4-(4-fluorophenyl)-N'-methyl-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboximidamide
CID 111165836
4-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N'-methylpiperazine-1-carboximidamide
CID 111165687
4-(4-fluorophenyl)-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111165022
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111312315

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N'-methyl-N-[(2-nitrophenyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(4-fluorophenyl)-N'-methyl-N-[(2-nitrophenyl)methyl]piperazine-1-carboximidamide (CID 111165097) is 4-(4-fluorophenyl)-N'-methyl-N-[(2-nitrophenyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N'-methyl-N-[(2-nitrophenyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(4-fluorophenyl)-N'-methyl-N-[(2-nitrophenyl)methyl]piperazine-1-carboximidamide is C/N=C(\NCc1ccccc1[N+](=O)[O-])N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-N'-methyl-N-[(2-nitrophenyl)methyl]piperazine-1-carboximidamide?
The InChIKey is HQZILFZIAQRJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O2/c1-21-19(22-14-15-4-2-3-5-18(15)25(26)27)24-12-10-23(11-13-24)17-8-6-16(20)7-9-17/h2-9H,10-14H2,1H3,(H,21,22).
What are the key properties of 4-(4-fluorophenyl)-N'-methyl-N-[(2-nitrophenyl)methyl]piperazine-1-carboximidamide?
4-(4-fluorophenyl)-N'-methyl-N-[(2-nitrophenyl)methyl]piperazine-1-carboximidamide has a molecular weight of 371.42 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N'-methyl-N-[(2-nitrophenyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111165097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).