N'-methyl-N-[(2-nitrophenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide

C18H22N6O2 — CID 111220677

IUPACN'-methyl-N-[(2-nitrophenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccccc1[N+](=O)[O-])N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H22N6O2/c1-19-18(21-14-15-6-2-3-7-16(15)24(25)26)23-12-10-22(11-13-23)17-8-4-5-9-20-17/h2-9H,10-14H2,1H3,(H,19,21)
InChIKeyQRLWGIMKCQRTNX-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.89
Rot. Bonds4

About N'-methyl-N-[(2-nitrophenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide

N'-methyl-N-[(2-nitrophenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide (PubChem CID 111220677) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is N'-methyl-N-[(2-nitrophenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[(2-nitrophenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
PubChem CID111220677
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC NameN'-methyl-N-[(2-nitrophenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccccc1[N+](=O)[O-])N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H22N6O2/c1-19-18(21-14-15-6-2-3-7-16(15)24(25)26)23-12-10-22(11-13-23)17-8-4-5-9-20-17/h2-9H,10-14H2,1H3,(H,19,21)
InChIKeyQRLWGIMKCQRTNX-UHFFFAOYSA-N
XLogP1.89
TPSA86.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206927
N'-methyl-N-[(2-nitrophenyl)methyl]-4-phenylpiperazine-1-carboximidamide
CID 110961515
N'-methyl-N-[(2-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219180
4-(4-fluorophenyl)-N'-methyl-N-[(2-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111165097
N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219330
N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221474
N-methyl-2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 119130899
N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219889
N-[(2-bromo-5-fluorophenyl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221387
N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 119154696
N'-methyl-N-(2-methylsulfanylethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221596
N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 119156818

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(2-nitrophenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[(2-nitrophenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide (CID 111220677) is N'-methyl-N-[(2-nitrophenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[(2-nitrophenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[(2-nitrophenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide is C/N=C(\NCc1ccccc1[N+](=O)[O-])N1CCN(c2ccccn2)CC1.
What is the InChIKey of N'-methyl-N-[(2-nitrophenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The InChIKey is QRLWGIMKCQRTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-19-18(21-14-15-6-2-3-7-16(15)24(25)26)23-12-10-22(11-13-23)17-8-4-5-9-20-17/h2-9H,10-14H2,1H3,(H,19,21).
What are the key properties of N'-methyl-N-[(2-nitrophenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
N'-methyl-N-[(2-nitrophenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide has a molecular weight of 354.41 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(2-nitrophenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111220677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).