N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

C22H30ClN5O — CID 111742343

IUPACN-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC1(c2cccc(Cl)c2)CCOCC1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C22H30ClN5O/c1-24-21(28-9-6-17(15-28)18-13-26-27(2)14-18)25-16-22(7-10-29-11-8-22)19-4-3-5-20(23)12-19/h3-5,12-14,17H,6-11,15-16H2,1-2H3,(H,24,25)
InChIKeyXMWDEYZGQMOELY-UHFFFAOYSA-N
MW415.97 g/mol
LogP3.19
Rot. Bonds4

About N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (PubChem CID 111742343) has the molecular formula C22H30ClN5O and a molecular weight of 415.97 g/mol. Its IUPAC name is N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
PubChem CID111742343
Molecular FormulaC22H30ClN5O
Molecular Weight415.97 g/mol
Exact Mass415.21
IUPAC NameN-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC1(c2cccc(Cl)c2)CCOCC1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C22H30ClN5O/c1-24-21(28-9-6-17(15-28)18-13-26-27(2)14-18)25-16-22(7-10-29-11-8-22)19-4-3-5-20(23)12-19/h3-5,12-14,17H,6-11,15-16H2,1-2H3,(H,24,25)
InChIKeyXMWDEYZGQMOELY-UHFFFAOYSA-N
XLogP3.19
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 53.19
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'-methyl-3-(1-methylpyrazol-4-yl)-N-[(1-phenylcyclopentyl)methyl]pyrrolidine-1-carboximidamide
CID 111742967
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741537
N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742992
N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733295
N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743279
N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377637
N'-methyl-3-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743400
N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377636
N-[(3-fluorophenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741787
N-[(2-hydroxy-1-methylcyclohexyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 119157651
N-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119143749
N-[(3-bromophenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743293

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (CID 111742343) is N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is C/N=C(/NCC1(c2cccc(Cl)c2)CCOCC1)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The InChIKey is XMWDEYZGQMOELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O/c1-24-21(28-9-6-17(15-28)18-13-26-27(2)14-18)25-16-22(7-10-29-11-8-22)19-4-3-5-20(23)12-19/h3-5,12-14,17H,6-11,15-16H2,1-2H3,(H,24,25).
What are the key properties of N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide has a molecular weight of 415.97 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111742343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).