N'-methyl-N-[(3-nitrophenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide

C20H23IN4O2 — CID 111263714

IUPACN'-methyl-N-[(3-nitrophenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc([N+](=O)[O-])c1)N1CC=C(c2ccccc2)CC1.I
InChIInChI=1S/C20H22N4O2.HI/c1-21-20(22-15-16-6-5-9-19(14-16)24(25)26)23-12-10-18(11-13-23)17-7-3-2-4-8-17;/h2-10,14H,11-13,15H2,1H3,(H,21,22);1H
InChIKeyHHRSAXQSIDIQKU-UHFFFAOYSA-N
MW478.33 g/mol
LogP4.08
Rot. Bonds4

About N'-methyl-N-[(3-nitrophenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide

N'-methyl-N-[(3-nitrophenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide (PubChem CID 111263714) has the molecular formula C20H23IN4O2 and a molecular weight of 478.33 g/mol. Its IUPAC name is N'-methyl-N-[(3-nitrophenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[(3-nitrophenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
PubChem CID111263714
Molecular FormulaC20H23IN4O2
Molecular Weight478.33 g/mol
Exact Mass478.09
IUPAC NameN'-methyl-N-[(3-nitrophenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc([N+](=O)[O-])c1)N1CC=C(c2ccccc2)CC1.I
InChIInChI=1S/C20H22N4O2.HI/c1-21-20(22-15-16-6-5-9-19(14-16)24(25)26)23-12-10-18(11-13-23)17-7-3-2-4-8-17;/h2-10,14H,11-13,15H2,1H3,(H,21,22);1H
InChIKeyHHRSAXQSIDIQKU-UHFFFAOYSA-N
XLogP4.08
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.33
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-ethyl-3-[[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 111263131
N-[(2-methoxy-4-pyridinyl)methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263966
N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263541
N-[[4-(methoxymethyl)phenyl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263113
6,7-dimethoxy-N'-methyl-N-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269443
N'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide;hydroiodide
CID 111363356
N'-methyl-4-(3-methylphenyl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111421361
N-[(2-ethoxy-4-pyridinyl)methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263264
N',3-dimethyl-N-[(3-nitrophenyl)methyl]piperidine-1-carboximidamide
CID 111144184
N-methyl-2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 119131233
N'-methyl-N-[(3-nitrophenyl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111748830
N'-methyl-N-[(3-nitrophenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527333

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(3-nitrophenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[(3-nitrophenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide (CID 111263714) is N'-methyl-N-[(3-nitrophenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[(3-nitrophenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[(3-nitrophenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide is C/N=C(\NCc1cccc([N+](=O)[O-])c1)N1CC=C(c2ccccc2)CC1.I.
What is the InChIKey of N'-methyl-N-[(3-nitrophenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?
The InChIKey is HHRSAXQSIDIQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2.HI/c1-21-20(22-15-16-6-5-9-19(14-16)24(25)26)23-12-10-18(11-13-23)17-7-3-2-4-8-17;/h2-10,14H,11-13,15H2,1H3,(H,21,22);1H.
What are the key properties of N'-methyl-N-[(3-nitrophenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?
N'-methyl-N-[(3-nitrophenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide has a molecular weight of 478.33 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(3-nitrophenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111263714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).