(3R)-N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide

C21H32N4O2 — CID 111977854

IUPAC(3R)-N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(=O)N1CCC(Cc2ccccc2)CC1)N1CC[C@@H](O)C1
InChIInChI=1S/C21H32N4O2/c1-2-22-21(25-13-10-19(26)16-25)23-15-20(27)24-11-8-18(9-12-24)14-17-6-4-3-5-7-17/h3-7,18-19,26H,2,8-16H2,1H3,(H,22,23)/t19-/m1/s1
InChIKeyPIIGYBYYRDSWND-LJQANCHMSA-N
MW372.51 g/mol
LogP1.50
Rot. Bonds5

About (3R)-N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide

(3R)-N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide (PubChem CID 111977854) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is (3R)-N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
PubChem CID111977854
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name(3R)-N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(=O)N1CCC(Cc2ccccc2)CC1)N1CC[C@@H](O)C1
InChIInChI=1S/C21H32N4O2/c1-2-22-21(25-13-10-19(26)16-25)23-15-20(27)24-11-8-18(9-12-24)14-17-6-4-3-5-7-17/h3-7,18-19,26H,2,8-16H2,1H3,(H,22,23)/t19-/m1/s1
InChIKeyPIIGYBYYRDSWND-LJQANCHMSA-N
XLogP1.50
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (3R)-N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-[N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111977381
4-benzyl-N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111152663
(3R)-N-ethyl-3-hydroxy-N'-(2-phenylethyl)pyrrolidine-1-carboximidamide
CID 111551224
2-[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide
CID 111152485
(3R)-N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550750
3-benzyl-N-ethyl-N'-(2-hydroxyethyl)pyrrolidine-1-carboximidamide
CID 111991001
4-benzyl-N'-(cyclopropylmethyl)-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111152565
4-benzyl-N-ethyl-N'-(2-methylsulfonylethyl)piperidine-1-carboximidamide
CID 111152524
(3R)-N'-[2-[benzyl(methyl)amino]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550409
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-propylguanidine;hydroiodide
CID 111600377
N-[2-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111724549
N'-[2-(benzenesulfonyl)ethyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide
CID 111724557

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The IUPAC name of (3R)-N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide (CID 111977854) is (3R)-N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide.
What is the SMILES notation for (3R)-N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The canonical SMILES for (3R)-N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide is CCN/C(=N\CC(=O)N1CCC(Cc2ccccc2)CC1)N1CC[C@@H](O)C1.
What is the InChIKey of (3R)-N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The InChIKey is PIIGYBYYRDSWND-LJQANCHMSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-2-22-21(25-13-10-19(26)16-25)23-15-20(27)24-11-8-18(9-12-24)14-17-6-4-3-5-7-17/h3-7,18-19,26H,2,8-16H2,1H3,(H,22,23)/t19-/m1/s1.
What are the key properties of (3R)-N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
(3R)-N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide has a molecular weight of 372.51 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide is sourced from PubChem (CID 111977854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).