(3R)-N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide

C18H36N4O — CID 111550592

IUPAC(3R)-N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCCN1CC(C)CC(C)C1)N1CC[C@@H](O)C1
InChIInChI=1S/C18H36N4O/c1-4-19-18(22-10-7-17(23)14-22)20-8-5-6-9-21-12-15(2)11-16(3)13-21/h15-17,23H,4-14H2,1-3H3,(H,19,20)/t15?,16?,17-/m1/s1
InChIKeyLQQDYCVXLPMIBJ-OFLPRAFFSA-N
MW324.51 g/mol
LogP1.78
Rot. Bonds6

About (3R)-N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide

(3R)-N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide (PubChem CID 111550592) has the molecular formula C18H36N4O and a molecular weight of 324.51 g/mol. Its IUPAC name is (3R)-N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
PubChem CID111550592
Molecular FormulaC18H36N4O
Molecular Weight324.51 g/mol
Exact Mass324.29
IUPAC Name(3R)-N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCCN1CC(C)CC(C)C1)N1CC[C@@H](O)C1
InChIInChI=1S/C18H36N4O/c1-4-19-18(22-10-7-17(23)14-22)20-8-5-6-9-21-12-15(2)11-16(3)13-21/h15-17,23H,4-14H2,1-3H3,(H,19,20)/t15?,16?,17-/m1/s1
InChIKeyLQQDYCVXLPMIBJ-OFLPRAFFSA-N
XLogP1.78
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 51.78
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'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The IUPAC name of (3R)-N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide (CID 111550592) is (3R)-N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide.
What is the SMILES notation for (3R)-N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The canonical SMILES for (3R)-N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide is CCN/C(=N\CCCCN1CC(C)CC(C)C1)N1CC[C@@H](O)C1.
What is the InChIKey of (3R)-N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The InChIKey is LQQDYCVXLPMIBJ-OFLPRAFFSA-N. The full InChI is InChI=1S/C18H36N4O/c1-4-19-18(22-10-7-17(23)14-22)20-8-5-6-9-21-12-15(2)11-16(3)13-21/h15-17,23H,4-14H2,1-3H3,(H,19,20)/t15?,16?,17-/m1/s1.
What are the key properties of (3R)-N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
(3R)-N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide has a molecular weight of 324.51 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide is sourced from PubChem (CID 111550592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).