N-ethyl-N'-(2-hydroxy-3-phenylpropyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboximidamide

C21H31N5O — CID 111998841

IUPACN-ethyl-N'-(2-hydroxy-3-phenylpropyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(O)Cc1ccccc1)N1CCC(Cc2cnn(C)c2)C1
InChIInChI=1S/C21H31N5O/c1-3-22-21(23-14-20(27)12-17-7-5-4-6-8-17)26-10-9-18(16-26)11-19-13-24-25(2)15-19/h4-8,13,15,18,20,27H,3,9-12,14,16H2,1-2H3,(H,22,23)
InChIKeyOHCDZECAQNIWNI-UHFFFAOYSA-N
MW369.51 g/mol
LogP1.85
Rot. Bonds7

About N-ethyl-N'-(2-hydroxy-3-phenylpropyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboximidamide

N-ethyl-N'-(2-hydroxy-3-phenylpropyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboximidamide (PubChem CID 111998841) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is N-ethyl-N'-(2-hydroxy-3-phenylpropyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-(2-hydroxy-3-phenylpropyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboximidamide
PubChem CID111998841
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC NameN-ethyl-N'-(2-hydroxy-3-phenylpropyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(O)Cc1ccccc1)N1CCC(Cc2cnn(C)c2)C1
InChIInChI=1S/C21H31N5O/c1-3-22-21(23-14-20(27)12-17-7-5-4-6-8-17)26-10-9-18(16-26)11-19-13-24-25(2)15-19/h4-8,13,15,18,20,27H,3,9-12,14,16H2,1-2H3,(H,22,23)
InChIKeyOHCDZECAQNIWNI-UHFFFAOYSA-N
XLogP1.85
TPSA65.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 51.85
H-Bond Donors ≤ 52
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-ethyl-N'-(2-hydroxyethyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 111997311
N-[2-[[ethylamino-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111998838
3-benzyl-N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide
CID 111725655
3-benzyl-N-ethyl-N'-(2-hydroxyethyl)pyrrolidine-1-carboximidamide
CID 111991001
2-[[ethylamino-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111997312
N,2-diethyl-N'-(2-hydroxy-3-phenylpropyl)thiomorpholine-4-carboximidamide
CID 109485916
methyl 1-[N-ethyl-N'-(2-hydroxy-3-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253688
N-ethyl-3-(2-methylpropyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111734024
3-benzyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111725115
3-benzyl-N'-[3-(dimethylamino)propyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725232
N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723326
4-benzyl-N-ethyl-N'-(3-hydroxy-2-methylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111152689

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(2-hydroxy-3-phenylpropyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-(2-hydroxy-3-phenylpropyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboximidamide (CID 111998841) is N-ethyl-N'-(2-hydroxy-3-phenylpropyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-(2-hydroxy-3-phenylpropyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-(2-hydroxy-3-phenylpropyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CC(O)Cc1ccccc1)N1CCC(Cc2cnn(C)c2)C1.
What is the InChIKey of N-ethyl-N'-(2-hydroxy-3-phenylpropyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboximidamide?
The InChIKey is OHCDZECAQNIWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-3-22-21(23-14-20(27)12-17-7-5-4-6-8-17)26-10-9-18(16-26)11-19-13-24-25(2)15-19/h4-8,13,15,18,20,27H,3,9-12,14,16H2,1-2H3,(H,22,23).
What are the key properties of N-ethyl-N'-(2-hydroxy-3-phenylpropyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboximidamide?
N-ethyl-N'-(2-hydroxy-3-phenylpropyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboximidamide has a molecular weight of 369.51 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(2-hydroxy-3-phenylpropyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111998841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).