(3R)-N-ethyl-3-hydroxy-N'-[4-(3-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide

C17H34N4O — CID 111550834

IUPAC(3R)-N-ethyl-3-hydroxy-N'-[4-(3-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCCN1CCCC(C)C1)N1CC[C@@H](O)C1
InChIInChI=1S/C17H34N4O/c1-3-18-17(21-12-8-16(22)14-21)19-9-4-5-10-20-11-6-7-15(2)13-20/h15-16,22H,3-14H2,1-2H3,(H,18,19)/t15?,16-/m1/s1
InChIKeyKNKOGHKHCVXBHU-OEMAIJDKSA-N
MW310.49 g/mol
LogP1.53
Rot. Bonds6

About (3R)-N-ethyl-3-hydroxy-N'-[4-(3-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide

(3R)-N-ethyl-3-hydroxy-N'-[4-(3-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide (PubChem CID 111550834) has the molecular formula C17H34N4O and a molecular weight of 310.49 g/mol. Its IUPAC name is (3R)-N-ethyl-3-hydroxy-N'-[4-(3-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-N-ethyl-3-hydroxy-N'-[4-(3-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide
PubChem CID111550834
Molecular FormulaC17H34N4O
Molecular Weight310.49 g/mol
Exact Mass310.27
IUPAC Name(3R)-N-ethyl-3-hydroxy-N'-[4-(3-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCCN1CCCC(C)C1)N1CC[C@@H](O)C1
InChIInChI=1S/C17H34N4O/c1-3-18-17(21-12-8-16(22)14-21)19-9-4-5-10-20-11-6-7-15(2)13-20/h15-16,22H,3-14H2,1-2H3,(H,18,19)/t15?,16-/m1/s1
InChIKeyKNKOGHKHCVXBHU-OEMAIJDKSA-N
XLogP1.53
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 51.53
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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Related Compounds

N-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955493
4-acetyl-N-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide
CID 110962687
(3R)-N'-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550843
1-[4-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]butyl]piperidine-4-carboxamide
CID 111145118
4-acetyl-N-ethyl-N'-[2-(3-methylpiperidin-1-yl)ethyl]piperazine-1-carboximidamide
CID 110962569
N-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527553
N-ethyl-3-methyl-N'-[4-(2-methylpiperidin-1-yl)butyl]piperidine-1-carboximidamide
CID 111145412
(3R)-N-ethyl-3-hydroxy-N'-[4-(2-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550115
N-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300729
N-ethyl-3-methyl-N'-[4-(2-methylpiperidin-1-yl)butyl]piperidine-1-carboximidamide;hydroiodide
CID 111145411
1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925529
N-ethyl-N'-(5-methoxypentyl)-3-methylpiperidine-1-carboximidamide
CID 111144570

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[4-(3-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide?
The IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[4-(3-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide (CID 111550834) is (3R)-N-ethyl-3-hydroxy-N'-[4-(3-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for (3R)-N-ethyl-3-hydroxy-N'-[4-(3-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for (3R)-N-ethyl-3-hydroxy-N'-[4-(3-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CCCCN1CCCC(C)C1)N1CC[C@@H](O)C1.
What is the InChIKey of (3R)-N-ethyl-3-hydroxy-N'-[4-(3-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide?
The InChIKey is KNKOGHKHCVXBHU-OEMAIJDKSA-N. The full InChI is InChI=1S/C17H34N4O/c1-3-18-17(21-12-8-16(22)14-21)19-9-4-5-10-20-11-6-7-15(2)13-20/h15-16,22H,3-14H2,1-2H3,(H,18,19)/t15?,16-/m1/s1.
What are the key properties of (3R)-N-ethyl-3-hydroxy-N'-[4-(3-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide?
(3R)-N-ethyl-3-hydroxy-N'-[4-(3-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide has a molecular weight of 310.49 g/mol, XLogP of 1.53, 6 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'-[4-(3-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111550834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).