N'-[3-[1-(3-benzoylphenyl)ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide;dihydrochloride

C24H29Cl2N5O2 — CID 70106226

IUPACN'-[3-[1-(3-benzoylphenyl)ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide;dihydrochloride
SMILESCC(c1cccc(C(=O)c2ccccc2)c1)c1cc(N=C(N)N2CCOCC2)n(C)n1.Cl.Cl
InChIInChI=1S/C24H27N5O2.2ClH/c1-17(19-9-6-10-20(15-19)23(30)18-7-4-3-5-8-18)21-16-22(28(2)27-21)26-24(25)29-11-13-31-14-12-29;;/h3-10,15-17H,11-14H2,1-2H3,(H2,25,26);2*1H
InChIKeyBUEUMMZOSXHZFD-UHFFFAOYSA-N
MW490.44 g/mol
LogP3.92
Rot. Bonds5

About N'-[3-[1-(3-benzoylphenyl)ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide;dihydrochloride

N'-[3-[1-(3-benzoylphenyl)ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide;dihydrochloride (PubChem CID 70106226) has the molecular formula C24H29Cl2N5O2 and a molecular weight of 490.44 g/mol. Its IUPAC name is N'-[3-[1-(3-benzoylphenyl)ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[3-[1-(3-benzoylphenyl)ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide;dihydrochloride
PubChem CID70106226
Molecular FormulaC24H29Cl2N5O2
Molecular Weight490.44 g/mol
Exact Mass489.17
IUPAC NameN'-[3-[1-(3-benzoylphenyl)ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide;dihydrochloride
SMILESCC(c1cccc(C(=O)c2ccccc2)c1)c1cc(N=C(N)N2CCOCC2)n(C)n1.Cl.Cl
InChIInChI=1S/C24H27N5O2.2ClH/c1-17(19-9-6-10-20(15-19)23(30)18-7-4-3-5-8-18)21-16-22(28(2)27-21)26-24(25)29-11-13-31-14-12-29;;/h3-10,15-17H,11-14H2,1-2H3,(H2,25,26);2*1H
InChIKeyBUEUMMZOSXHZFD-UHFFFAOYSA-N
XLogP3.92
TPSA85.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 53.92
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'}

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Related Compounds

N'-[3-[1-[3-[4-[(2R)-1-[[5-[1-(3-benzoylphenyl)ethyl]-1H-pyrazol-3-yl]amino]propan-2-yl]benzoyl]phenyl]ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide
CID 142039341
N'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-thiazol-5-yl]-N,N-dimethylmorpholine-4-carboximidamide;hydrochloride
CID 70107913
N'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-1,3-thiazolidine-3-carboximidamide
CID 18693542
2-[[N-[5-[1-(3-benzoylphenyl)ethyl]-2-methyl-1,2,4-triazol-3-yl]-C-morpholin-4-ylcarbonimidoyl]-methylamino]acetic acid
CID 70107115
N-[4-[1-(3-benzoylphenyl)ethyl]-1,3-thiazol-2-yl]-N'-methylmorpholine-4-carboximidamide
CID 142073666
N'-[3-[1-(4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide
CID 54149386
N-[5-[1-(3-benzoylphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-N'-propylmorpholine-4-carboximidamide;2,2,2-trifluoroacetic acid
CID 70107756
2-[[amino-[[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid
CID 18693618
N'-[3-[1-(9H-carbazol-2-yl)ethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide
CID 54411884
1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-4-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]guanidine
CID 54226573
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712

Frequently Asked Questions

What is the IUPAC name of N'-[3-[1-(3-benzoylphenyl)ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide;dihydrochloride?
The IUPAC name of N'-[3-[1-(3-benzoylphenyl)ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide;dihydrochloride (CID 70106226) is N'-[3-[1-(3-benzoylphenyl)ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide;dihydrochloride.
What is the SMILES notation for N'-[3-[1-(3-benzoylphenyl)ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide;dihydrochloride?
The canonical SMILES for N'-[3-[1-(3-benzoylphenyl)ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide;dihydrochloride is CC(c1cccc(C(=O)c2ccccc2)c1)c1cc(N=C(N)N2CCOCC2)n(C)n1.Cl.Cl.
What is the InChIKey of N'-[3-[1-(3-benzoylphenyl)ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide;dihydrochloride?
The InChIKey is BUEUMMZOSXHZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2.2ClH/c1-17(19-9-6-10-20(15-19)23(30)18-7-4-3-5-8-18)21-16-22(28(2)27-21)26-24(25)29-11-13-31-14-12-29;;/h3-10,15-17H,11-14H2,1-2H3,(H2,25,26);2*1H.
What are the key properties of N'-[3-[1-(3-benzoylphenyl)ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide;dihydrochloride?
N'-[3-[1-(3-benzoylphenyl)ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide;dihydrochloride has a molecular weight of 490.44 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[1-(3-benzoylphenyl)ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide;dihydrochloride is sourced from PubChem (CID 70106226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).