N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]pyrrolidine-1-carboximidamide

C21H36N6O — CID 119156365

IUPACN-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC1(N2CCCC2)CCOCC1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C21H36N6O/c1-3-22-20(26-11-6-18(16-26)19-14-24-25(2)15-19)23-17-21(7-12-28-13-8-21)27-9-4-5-10-27/h14-15,18H,3-13,16-17H2,1-2H3,(H,22,23)
InChIKeyQLFMOKITBUNNGM-UHFFFAOYSA-N
MW388.56 g/mol
LogP1.82
Rot. Bonds5

About N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]pyrrolidine-1-carboximidamide

N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]pyrrolidine-1-carboximidamide (PubChem CID 119156365) has the molecular formula C21H36N6O and a molecular weight of 388.56 g/mol. Its IUPAC name is N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]pyrrolidine-1-carboximidamide
PubChem CID119156365
Molecular FormulaC21H36N6O
Molecular Weight388.56 g/mol
Exact Mass388.30
IUPAC NameN-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC1(N2CCCC2)CCOCC1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C21H36N6O/c1-3-22-20(26-11-6-18(16-26)19-14-24-25(2)15-19)23-17-21(7-12-28-13-8-21)27-9-4-5-10-27/h14-15,18H,3-13,16-17H2,1-2H3,(H,22,23)
InChIKeyQLFMOKITBUNNGM-UHFFFAOYSA-N
XLogP1.82
TPSA57.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 51.82
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-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742132
N'-[[1-(dimethylamino)cyclopentyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119143775
N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743279
N-ethyl-3-morpholin-4-yl-N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 119156119
N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741662
N-ethyl-N'-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742443
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-prop-2-enylpyrrolidine-1-carboximidamide
CID 111740902
N-ethyl-3,5-dimethyl-N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]piperidine-1-carboximidamide
CID 119155797
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111742809
N-ethyl-N'-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111740652
N-ethyl-N'-[(4-ethylcyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741158
N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742108

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]pyrrolidine-1-carboximidamide (CID 119156365) is N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CC1(N2CCCC2)CCOCC1)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]pyrrolidine-1-carboximidamide?
The InChIKey is QLFMOKITBUNNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O/c1-3-22-20(26-11-6-18(16-26)19-14-24-25(2)15-19)23-17-21(7-12-28-13-8-21)27-9-4-5-10-27/h14-15,18H,3-13,16-17H2,1-2H3,(H,22,23).
What are the key properties of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]pyrrolidine-1-carboximidamide?
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]pyrrolidine-1-carboximidamide has a molecular weight of 388.56 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 119156365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).