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

C19H23N5O2 — CID 110961515

IUPACN'-methyl-N-[(2-nitrophenyl)methyl]-4-phenylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccccc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H23N5O2/c1-20-19(21-15-16-7-5-6-10-18(16)24(25)26)23-13-11-22(12-14-23)17-8-3-2-4-9-17/h2-10H,11-15H2,1H3,(H,20,21)
InChIKeyCFSFPTMTIDKBOD-UHFFFAOYSA-N
MW353.43 g/mol
LogP2.49
Rot. Bonds4

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

N'-methyl-N-[(2-nitrophenyl)methyl]-4-phenylpiperazine-1-carboximidamide (PubChem CID 110961515) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is N'-methyl-N-[(2-nitrophenyl)methyl]-4-phenylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[(2-nitrophenyl)methyl]-4-phenylpiperazine-1-carboximidamide
PubChem CID110961515
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC NameN'-methyl-N-[(2-nitrophenyl)methyl]-4-phenylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccccc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H23N5O2/c1-20-19(21-15-16-7-5-6-10-18(16)24(25)26)23-13-11-22(12-14-23)17-8-3-2-4-9-17/h2-10H,11-15H2,1H3,(H,20,21)
InChIKeyCFSFPTMTIDKBOD-UHFFFAOYSA-N
XLogP2.49
TPSA74.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.49
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

4-(4-fluorophenyl)-N'-methyl-N-[(2-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111165097
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
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
ethyl 1-[N'-methyl-N-[(2-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155398
N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962160
N'-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-4-phenylpiperazine-1-carboximidamide
CID 110960675
N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961646
N'-methyl-2-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]morpholine-4-carboximidamide
CID 109481193
N,N-dimethyl-3-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]propanamide
CID 110961891
2-(2-nitrophenyl)-N-(1-phenylpiperidin-4-yl)acetamide
CID 60566297

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(2-nitrophenyl)methyl]-4-phenylpiperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[(2-nitrophenyl)methyl]-4-phenylpiperazine-1-carboximidamide (CID 110961515) is N'-methyl-N-[(2-nitrophenyl)methyl]-4-phenylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[(2-nitrophenyl)methyl]-4-phenylpiperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[(2-nitrophenyl)methyl]-4-phenylpiperazine-1-carboximidamide is C/N=C(\NCc1ccccc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1.
What is the InChIKey of N'-methyl-N-[(2-nitrophenyl)methyl]-4-phenylpiperazine-1-carboximidamide?
The InChIKey is CFSFPTMTIDKBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-20-19(21-15-16-7-5-6-10-18(16)24(25)26)23-13-11-22(12-14-23)17-8-3-2-4-9-17/h2-10H,11-15H2,1H3,(H,20,21).
What are the key properties of N'-methyl-N-[(2-nitrophenyl)methyl]-4-phenylpiperazine-1-carboximidamide?
N'-methyl-N-[(2-nitrophenyl)methyl]-4-phenylpiperazine-1-carboximidamide has a molecular weight of 353.43 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(2-nitrophenyl)methyl]-4-phenylpiperazine-1-carboximidamide is sourced from PubChem (CID 110961515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).