N-ethyl-N'-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

C24H36N6O — CID 111740652

IUPACN-ethyl-N'-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(c1ccc(C)cc1)N1CCOCC1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C24H36N6O/c1-4-25-24(30-10-9-21(18-30)22-15-27-28(3)17-22)26-16-23(29-11-13-31-14-12-29)20-7-5-19(2)6-8-20/h5-8,15,17,21,23H,4,9-14,16,18H2,1-3H3,(H,25,26)
InChIKeyORKDQSOWMNGZHN-UHFFFAOYSA-N
MW424.59 g/mol
LogP2.56
Rot. Bonds6

About N-ethyl-N'-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

N-ethyl-N'-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (PubChem CID 111740652) has the molecular formula C24H36N6O and a molecular weight of 424.59 g/mol. Its IUPAC name is N-ethyl-N'-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
PubChem CID111740652
Molecular FormulaC24H36N6O
Molecular Weight424.59 g/mol
Exact Mass424.30
IUPAC NameN-ethyl-N'-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(c1ccc(C)cc1)N1CCOCC1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C24H36N6O/c1-4-25-24(30-10-9-21(18-30)22-15-27-28(3)17-22)26-16-23(29-11-13-31-14-12-29)20-7-5-19(2)6-8-20/h5-8,15,17,21,23H,4,9-14,16,18H2,1-3H3,(H,25,26)
InChIKeyORKDQSOWMNGZHN-UHFFFAOYSA-N
XLogP2.56
TPSA57.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 52.56
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'-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743510
N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742107
N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742825
N-ethyl-N'-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742443
N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743206
N-ethyl-N'-[2-methyl-2-(4-methylphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740695
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111742809
N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741662
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 119156365
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-prop-2-enylpyrrolidine-1-carboximidamide
CID 111740902
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide
CID 111741274
N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742518

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (CID 111740652) is N-ethyl-N'-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is CCN/C(=N\CC(c1ccc(C)cc1)N1CCOCC1)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N-ethyl-N'-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The InChIKey is ORKDQSOWMNGZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O/c1-4-25-24(30-10-9-21(18-30)22-15-27-28(3)17-22)26-16-23(29-11-13-31-14-12-29)20-7-5-19(2)6-8-20/h5-8,15,17,21,23H,4,9-14,16,18H2,1-3H3,(H,25,26).
What are the key properties of N-ethyl-N'-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
N-ethyl-N'-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide has a molecular weight of 424.59 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111740652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).