(3R)-N-ethyl-3-hydroxy-N'-(2-imidazol-1-ylethyl)pyrrolidine-1-carboximidamide

C12H21N5O — CID 111550250

IUPAC(3R)-N-ethyl-3-hydroxy-N'-(2-imidazol-1-ylethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCn1ccnc1)N1CC[C@@H](O)C1
InChIInChI=1S/C12H21N5O/c1-2-14-12(17-6-3-11(18)9-17)15-5-8-16-7-4-13-10-16/h4,7,10-11,18H,2-3,5-6,8-9H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeyDBNKBOCQMKXQTH-LLVKDONJSA-N
MW251.33 g/mol
LogP-0.08
Rot. Bonds4

About (3R)-N-ethyl-3-hydroxy-N'-(2-imidazol-1-ylethyl)pyrrolidine-1-carboximidamide

(3R)-N-ethyl-3-hydroxy-N'-(2-imidazol-1-ylethyl)pyrrolidine-1-carboximidamide (PubChem CID 111550250) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is (3R)-N-ethyl-3-hydroxy-N'-(2-imidazol-1-ylethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-N-ethyl-3-hydroxy-N'-(2-imidazol-1-ylethyl)pyrrolidine-1-carboximidamide
PubChem CID111550250
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name(3R)-N-ethyl-3-hydroxy-N'-(2-imidazol-1-ylethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCn1ccnc1)N1CC[C@@H](O)C1
InChIInChI=1S/C12H21N5O/c1-2-14-12(17-6-3-11(18)9-17)15-5-8-16-7-4-13-10-16/h4,7,10-11,18H,2-3,5-6,8-9H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeyDBNKBOCQMKXQTH-LLVKDONJSA-N
XLogP-0.08
TPSA65.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 5-0.08
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

4-benzyl-N-ethyl-N'-(2-imidazol-1-ylethyl)piperidine-1-carboximidamide;hydroiodide
CID 111152407
(3R)-N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550264
N-ethyl-N'-(2-imidazol-1-ylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111243033
(3R)-N'-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550843
(3R)-N'-(3,3-dimethylbutyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111549912
4-acetyl-N-ethyl-N'-(3-imidazol-1-ylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 110963148
(3R)-N-ethyl-3-hydroxy-N'-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111549793
N-ethyl-N'-(3-imidazol-1-ylpropyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426971
N-ethyl-4-(2-fluorophenyl)-N'-(2-imidazol-1-ylethyl)piperazine-1-carboximidamide
CID 111148161
(3R)-N-ethyl-3-hydroxy-N'-[2-(methanesulfonamido)ethyl]pyrrolidine-1-carboximidamide
CID 111550680
(3R)-N-ethyl-3-hydroxy-N'-(2-phenylethyl)pyrrolidine-1-carboximidamide
CID 111551224
1-cyclopentyl-3-ethyl-2-(2-imidazol-1-ylethyl)guanidine
CID 110991931

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-(2-imidazol-1-ylethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-(2-imidazol-1-ylethyl)pyrrolidine-1-carboximidamide (CID 111550250) is (3R)-N-ethyl-3-hydroxy-N'-(2-imidazol-1-ylethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for (3R)-N-ethyl-3-hydroxy-N'-(2-imidazol-1-ylethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for (3R)-N-ethyl-3-hydroxy-N'-(2-imidazol-1-ylethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\CCn1ccnc1)N1CC[C@@H](O)C1.
What is the InChIKey of (3R)-N-ethyl-3-hydroxy-N'-(2-imidazol-1-ylethyl)pyrrolidine-1-carboximidamide?
The InChIKey is DBNKBOCQMKXQTH-LLVKDONJSA-N. The full InChI is InChI=1S/C12H21N5O/c1-2-14-12(17-6-3-11(18)9-17)15-5-8-16-7-4-13-10-16/h4,7,10-11,18H,2-3,5-6,8-9H2,1H3,(H,14,15)/t11-/m1/s1.
What are the key properties of (3R)-N-ethyl-3-hydroxy-N'-(2-imidazol-1-ylethyl)pyrrolidine-1-carboximidamide?
(3R)-N-ethyl-3-hydroxy-N'-(2-imidazol-1-ylethyl)pyrrolidine-1-carboximidamide has a molecular weight of 251.33 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-3-hydroxy-N'-(2-imidazol-1-ylethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111550250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).