(3R)-N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide

C17H35IN4O — CID 111550841

IUPAC(3R)-N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCN1CC(C)CC(C)C1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C17H34N4O.HI/c1-4-18-17(21-9-6-16(22)13-21)19-7-5-8-20-11-14(2)10-15(3)12-20;/h14-16,22H,4-13H2,1-3H3,(H,18,19);1H/t14?,15?,16-;/m1./s1
InChIKeyURMAROSQQPBZFT-BCWBXBSASA-N
MW438.40 g/mol
LogP2.00
Rot. Bonds5

About (3R)-N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide

(3R)-N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111550841) has the molecular formula C17H35IN4O and a molecular weight of 438.40 g/mol. Its IUPAC name is (3R)-N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name(3R)-N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111550841
Molecular FormulaC17H35IN4O
Molecular Weight438.40 g/mol
Exact Mass438.19
IUPAC Name(3R)-N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCN1CC(C)CC(C)C1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C17H34N4O.HI/c1-4-18-17(21-9-6-16(22)13-21)19-7-5-8-20-11-14(2)10-15(3)12-20;/h14-16,22H,4-13H2,1-3H3,(H,18,19);1H/t14?,15?,16-;/m1./s1
InChIKeyURMAROSQQPBZFT-BCWBXBSASA-N
XLogP2.00
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of (3R)-N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide (CID 111550841) is (3R)-N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for (3R)-N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for (3R)-N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCN1CC(C)CC(C)C1)N1CC[C@@H](O)C1.I.
What is the InChIKey of (3R)-N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is URMAROSQQPBZFT-BCWBXBSASA-N. The full InChI is InChI=1S/C17H34N4O.HI/c1-4-18-17(21-9-6-16(22)13-21)19-7-5-8-20-11-14(2)10-15(3)12-20;/h14-16,22H,4-13H2,1-3H3,(H,18,19);1H/t14?,15?,16-;/m1./s1.
What are the key properties of (3R)-N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
(3R)-N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 438.40 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111550841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).