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

C25H38N6O — CID 111742825

IUPACN-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(c1ccc(OC)cc1)N1CCCCC1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C25H38N6O/c1-4-26-25(31-15-12-21(19-31)22-16-28-29(2)18-22)27-17-24(30-13-6-5-7-14-30)20-8-10-23(32-3)11-9-20/h8-11,16,18,21,24H,4-7,12-15,17,19H2,1-3H3,(H,26,27)
InChIKeyTUTUCKUNTMZWGJ-UHFFFAOYSA-N
MW438.62 g/mol
LogP3.41
Rot. Bonds7

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

N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (PubChem CID 111742825) has the molecular formula C25H38N6O and a molecular weight of 438.62 g/mol. Its IUPAC name is N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
PubChem CID111742825
Molecular FormulaC25H38N6O
Molecular Weight438.62 g/mol
Exact Mass438.31
IUPAC NameN-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(c1ccc(OC)cc1)N1CCCCC1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C25H38N6O/c1-4-26-25(31-15-12-21(19-31)22-16-28-29(2)18-22)27-17-24(30-13-6-5-7-14-30)20-8-10-23(32-3)11-9-20/h8-11,16,18,21,24H,4-7,12-15,17,19H2,1-3H3,(H,26,27)
InChIKeyTUTUCKUNTMZWGJ-UHFFFAOYSA-N
XLogP3.41
TPSA57.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 53.41
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-methylphenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111740652
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-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743206
4-ethoxy-N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]piperidine-1-carboximidamide;hydroiodide
CID 111959716
methyl 1-[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253176
N-ethyl-N'-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742443
N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111728037
N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742107
N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741606
N-ethyl-N'-[3-[(4-methoxyphenyl)methoxy]propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743488
N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111740880
(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550765

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (CID 111742825) is N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is CCN/C(=N\CC(c1ccc(OC)cc1)N1CCCCC1)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The InChIKey is TUTUCKUNTMZWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O/c1-4-26-25(31-15-12-21(19-31)22-16-28-29(2)18-22)27-17-24(30-13-6-5-7-14-30)20-8-10-23(32-3)11-9-20/h8-11,16,18,21,24H,4-7,12-15,17,19H2,1-3H3,(H,26,27).
What are the key properties of N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide has a molecular weight of 438.62 g/mol, XLogP of 3.41, 7 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-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111742825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).