N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

C19H27N5O — CID 111742721

IUPACN-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccccc1COC)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C19H27N5O/c1-20-19(21-10-15-6-4-5-7-17(15)14-25-3)24-9-8-16(13-24)18-11-22-23(2)12-18/h4-7,11-12,16H,8-10,13-14H2,1-3H3,(H,20,21)
InChIKeyNIKSRXXKHRTABD-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.13
Rot. Bonds5

About N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (PubChem CID 111742721) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
PubChem CID111742721
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC NameN-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccccc1COC)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C19H27N5O/c1-20-19(21-10-15-6-4-5-7-17(15)14-25-3)24-9-8-16(13-24)18-11-22-23(2)12-18/h4-7,11-12,16H,8-10,13-14H2,1-3H3,(H,20,21)
InChIKeyNIKSRXXKHRTABD-UHFFFAOYSA-N
XLogP2.13
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.13
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-[[2-(ethoxymethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741937
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723934
N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111996007
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743404
N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740451
N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741957
N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741909
N-(2-methoxyethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742275
N-[2-(2-chlorophenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740463
N-[2-(2-fluorophenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743346
N'-methyl-3-(1-methylpyrazol-4-yl)-N-(quinolin-8-ylmethyl)pyrrolidine-1-carboximidamide
CID 111740512
N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741142

Frequently Asked Questions

What is the IUPAC name of N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (CID 111742721) is N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is C/N=C(/NCc1ccccc1COC)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The InChIKey is NIKSRXXKHRTABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O/c1-20-19(21-10-15-6-4-5-7-17(15)14-25-3)24-9-8-16(13-24)18-11-22-23(2)12-18/h4-7,11-12,16H,8-10,13-14H2,1-3H3,(H,20,21).
What are the key properties of N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide has a molecular weight of 341.46 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111742721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).