(3R)-N-ethyl-3-hydroxy-N'-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide

C16H32N4O — CID 111549860

IUPAC(3R)-N-ethyl-3-hydroxy-N'-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCN1CCCC(C)C1)N1CC[C@@H](O)C1
InChIInChI=1S/C16H32N4O/c1-3-17-16(20-11-7-15(21)13-20)18-8-5-10-19-9-4-6-14(2)12-19/h14-15,21H,3-13H2,1-2H3,(H,17,18)/t14?,15-/m1/s1
InChIKeySCANLJKESLKGJG-YSSOQSIOSA-N
MW296.46 g/mol
LogP1.14
Rot. Bonds5

About (3R)-N-ethyl-3-hydroxy-N'-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide

(3R)-N-ethyl-3-hydroxy-N'-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide (PubChem CID 111549860) has the molecular formula C16H32N4O and a molecular weight of 296.46 g/mol. Its IUPAC name is (3R)-N-ethyl-3-hydroxy-N'-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-N-ethyl-3-hydroxy-N'-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide
PubChem CID111549860
Molecular FormulaC16H32N4O
Molecular Weight296.46 g/mol
Exact Mass296.26
IUPAC Name(3R)-N-ethyl-3-hydroxy-N'-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCN1CCCC(C)C1)N1CC[C@@H](O)C1
InChIInChI=1S/C16H32N4O/c1-3-17-16(20-11-7-15(21)13-20)18-8-5-10-19-9-4-6-14(2)12-19/h14-15,21H,3-13H2,1-2H3,(H,17,18)/t14?,15-/m1/s1
InChIKeySCANLJKESLKGJG-YSSOQSIOSA-N
XLogP1.14
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 51.14
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-ethyl-3-hydroxy-N'-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide?
The IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide (CID 111549860) is (3R)-N-ethyl-3-hydroxy-N'-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for (3R)-N-ethyl-3-hydroxy-N'-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for (3R)-N-ethyl-3-hydroxy-N'-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CCCN1CCCC(C)C1)N1CC[C@@H](O)C1.
What is the InChIKey of (3R)-N-ethyl-3-hydroxy-N'-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide?
The InChIKey is SCANLJKESLKGJG-YSSOQSIOSA-N. The full InChI is InChI=1S/C16H32N4O/c1-3-17-16(20-11-7-15(21)13-20)18-8-5-10-19-9-4-6-14(2)12-19/h14-15,21H,3-13H2,1-2H3,(H,17,18)/t14?,15-/m1/s1.
What are the key properties of (3R)-N-ethyl-3-hydroxy-N'-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide?
(3R)-N-ethyl-3-hydroxy-N'-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide has a molecular weight of 296.46 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-3-hydroxy-N'-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111549860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).