N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

C21H31IN6O — CID 111727056

IUPACN-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cnn(Cc2ccccc2)c1)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C21H30N6O.HI/c1-22-21(26-8-7-20(17-26)25-9-11-28-12-10-25)23-13-19-14-24-27(16-19)15-18-5-3-2-4-6-18;/h2-6,14,16,20H,7-13,15,17H2,1H3,(H,22,23);1H
InChIKeyWBEJOONWCIXBLN-UHFFFAOYSA-N
MW510.42 g/mol
LogP2.03
Rot. Bonds5

About N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111727056) has the molecular formula C21H31IN6O and a molecular weight of 510.42 g/mol. Its IUPAC name is N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111727056
Molecular FormulaC21H31IN6O
Molecular Weight510.42 g/mol
Exact Mass510.16
IUPAC NameN-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cnn(Cc2ccccc2)c1)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C21H30N6O.HI/c1-22-21(26-8-7-20(17-26)25-9-11-28-12-10-25)23-13-19-14-24-27(16-19)15-18-5-3-2-4-6-18;/h2-6,14,16,20H,7-13,15,17H2,1H3,(H,22,23);1H
InChIKeyWBEJOONWCIXBLN-UHFFFAOYSA-N
XLogP2.03
TPSA57.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.42
LogP ≤ 52.03
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'}

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Related Compounds

N-[(3-fluorophenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727014
N'-methyl-3-morpholin-4-yl-N-[2-(1-phenylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111728499
N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425967
N'-methyl-3-morpholin-4-yl-N-(pyridin-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111726700
N-[(1-benzylpyrazol-4-yl)methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
CID 111959155
N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109479945
N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727013
N-[(1-benzylpiperidin-2-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727003
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727040
N-[(3-cyanophenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727573
ethyl 1-[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157846
2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111727410

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 111727056) is N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1cnn(Cc2ccccc2)c1)N1CCC(N2CCOCC2)C1.I.
What is the InChIKey of N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is WBEJOONWCIXBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O.HI/c1-22-21(26-8-7-20(17-26)25-9-11-28-12-10-25)23-13-19-14-24-27(16-19)15-18-5-3-2-4-6-18;/h2-6,14,16,20H,7-13,15,17H2,1H3,(H,22,23);1H.
What are the key properties of N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 510.42 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111727056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).