N'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide

C20H31IN6O3 — CID 111419834

IUPACN'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc([N+](=O)[O-])c1)N1CCN(CC(=O)N2CCCCC2)CC1.I
InChIInChI=1S/C20H30N6O3.HI/c1-21-20(22-15-17-6-5-7-18(14-17)26(28)29)25-12-10-23(11-13-25)16-19(27)24-8-3-2-4-9-24;/h5-7,14H,2-4,8-13,15-16H2,1H3,(H,21,22);1H
InChIKeyQDYSJMUSYUXALA-UHFFFAOYSA-N
MW530.41 g/mol
LogP1.92
Rot. Bonds5

About N'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide

N'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111419834) has the molecular formula C20H31IN6O3 and a molecular weight of 530.41 g/mol. Its IUPAC name is N'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111419834
Molecular FormulaC20H31IN6O3
Molecular Weight530.41 g/mol
Exact Mass530.15
IUPAC NameN'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc([N+](=O)[O-])c1)N1CCN(CC(=O)N2CCCCC2)CC1.I
InChIInChI=1S/C20H30N6O3.HI/c1-21-20(22-15-17-6-5-7-18(14-17)26(28)29)25-12-10-23(11-13-25)16-19(27)24-8-3-2-4-9-24;/h5-7,14H,2-4,8-13,15-16H2,1H3,(H,21,22);1H
InChIKeyQDYSJMUSYUXALA-UHFFFAOYSA-N
XLogP1.92
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.41
LogP ≤ 51.92
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': 'iodine', '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-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111419624
2-[3-[[[N-methyl-C-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111985214
N'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide;hydroiodide
CID 111363356
N',3-dimethyl-N-[(3-nitrophenyl)methyl]piperidine-1-carboximidamide
CID 111144184
N'-methyl-4-(3-methylphenyl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111421361
4-(4-methoxyphenyl)-N'-methyl-N-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111242847
N-ethyl-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956067
N'-methyl-N-[(3-nitrophenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263714
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111320938
1-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylamino]ethanone
CID 62316930
N'-methyl-N-(2-naphthalen-1-ylethyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367076
3-nitro-N-[1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-2-yl]benzamide
CID 55376068

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide (CID 111419834) is N'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1cccc([N+](=O)[O-])c1)N1CCN(CC(=O)N2CCCCC2)CC1.I.
What is the InChIKey of N'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is QDYSJMUSYUXALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O3.HI/c1-21-20(22-15-17-6-5-7-18(14-17)26(28)29)25-12-10-23(11-13-25)16-19(27)24-8-3-2-4-9-24;/h5-7,14H,2-4,8-13,15-16H2,1H3,(H,21,22);1H.
What are the key properties of N'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 530.41 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111419834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).