N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

C22H33N7O — CID 111742907

IUPACN-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C22H33N7O/c1-4-23-22(29-8-7-19(16-29)20-13-26-27(3)15-20)25-12-18-5-6-21(24-11-18)28-9-10-30-17(2)14-28/h5-6,11,13,15,17,19H,4,7-10,12,14,16H2,1-3H3,(H,23,25)
InChIKeyJLMKLLOVHDCLHA-UHFFFAOYSA-N
MW411.55 g/mol
LogP2.00
Rot. Bonds5

About N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (PubChem CID 111742907) has the molecular formula C22H33N7O and a molecular weight of 411.55 g/mol. Its IUPAC name is N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
PubChem CID111742907
Molecular FormulaC22H33N7O
Molecular Weight411.55 g/mol
Exact Mass411.27
IUPAC NameN-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C22H33N7O/c1-4-23-22(29-8-7-19(16-29)20-13-26-27(3)15-20)25-12-18-5-6-21(24-11-18)28-9-10-30-17(2)14-28/h5-6,11,13,15,17,19H,4,7-10,12,14,16H2,1-3H3,(H,23,25)
InChIKeyJLMKLLOVHDCLHA-UHFFFAOYSA-N
XLogP2.00
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111728111
N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119145054
N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743141
N-ethyl-4-(2-hydroxyphenyl)-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide
CID 111186012
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111742809
N-ethyl-N'-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724175
N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109479780
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742806
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742482
N-ethyl-4-(furan-2-carbonyl)-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111168522
(3R)-N'-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550647
N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742797

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (CID 111742907) is N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The InChIKey is JLMKLLOVHDCLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O/c1-4-23-22(29-8-7-19(16-29)20-13-26-27(3)15-20)25-12-18-5-6-21(24-11-18)28-9-10-30-17(2)14-28/h5-6,11,13,15,17,19H,4,7-10,12,14,16H2,1-3H3,(H,23,25).
What are the key properties of N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide has a molecular weight of 411.55 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111742907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).