N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide

C22H31N5O — CID 111263563

IUPACN-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
SMILESC/N=C(\NCc1c(C)nn(CCOC)c1C)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C22H31N5O/c1-17-21(18(2)27(25-17)14-15-28-4)16-24-22(23-3)26-12-10-20(11-13-26)19-8-6-5-7-9-19/h5-10H,11-16H2,1-4H3,(H,23,24)
InChIKeyJHGLBHLSYRJNEW-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.01
Rot. Bonds6

About N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide

N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide (PubChem CID 111263563) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide.

Molecular Properties

Compound NameN-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
PubChem CID111263563
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC NameN-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
SMILESC/N=C(\NCc1c(C)nn(CCOC)c1C)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C22H31N5O/c1-17-21(18(2)27(25-17)14-15-28-4)16-24-22(23-3)26-12-10-20(11-13-26)19-8-6-5-7-9-19/h5-10H,11-16H2,1-4H3,(H,23,24)
InChIKeyJHGLBHLSYRJNEW-UHFFFAOYSA-N
XLogP3.01
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.01
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'}

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Related Compounds

N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110960900
3-benzyl-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725044
N-[[4-(methoxymethyl)phenyl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263113
N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749165
N-(2-methoxyethyl)-2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 111263224
methyl 1-[N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253477
N-[4-(2-methoxyethoxy)butyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263345
N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 119131235
3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273730
N'-methyl-4-phenyl-N-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263135
1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852774
1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111171665

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide?
The IUPAC name of N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide (CID 111263563) is N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide.
What is the SMILES notation for N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide?
The canonical SMILES for N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide is C/N=C(\NCc1c(C)nn(CCOC)c1C)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide?
The InChIKey is JHGLBHLSYRJNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-17-21(18(2)27(25-17)14-15-28-4)16-24-22(23-3)26-12-10-20(11-13-26)19-8-6-5-7-9-19/h5-10H,11-16H2,1-4H3,(H,23,24).
What are the key properties of N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide?
N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide has a molecular weight of 381.52 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide is sourced from PubChem (CID 111263563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).