N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide

C23H38N4O2 — CID 111527549

IUPACN-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCN1CCC(O)CC1)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C23H38N4O2/c1-2-24-23(25-12-6-13-26-14-10-22(28)11-15-26)27-16-9-21(17-27)19-29-18-20-7-4-3-5-8-20/h3-5,7-8,21-22,28H,2,6,9-19H2,1H3,(H,24,25)
InChIKeyBOHLBJHJDXFPEN-UHFFFAOYSA-N
MW402.58 g/mol
LogP2.34
Rot. Bonds9

About N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide

N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 111527549) has the molecular formula C23H38N4O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
PubChem CID111527549
Molecular FormulaC23H38N4O2
Molecular Weight402.58 g/mol
Exact Mass402.30
IUPAC NameN-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCN1CCC(O)CC1)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C23H38N4O2/c1-2-24-23(25-12-6-13-26-14-10-22(28)11-15-26)27-16-9-21(17-27)19-29-18-20-7-4-3-5-8-20/h3-5,7-8,21-22,28H,2,6,9-19H2,1H3,(H,24,25)
InChIKeyBOHLBJHJDXFPEN-UHFFFAOYSA-N
XLogP2.34
TPSA60.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527029
N'-[3-(dimethylamino)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526979
N-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527553
N'-(3,3-dimethylbutyl)-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526647
N-ethyl-3-(phenylmethoxymethyl)-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide
CID 111985283
N'-[3-(benzenesulfonyl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527155
N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527468
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526110
N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527118
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
1-[3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111527670
N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527416

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide (CID 111527549) is N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\CCCN1CCC(O)CC1)N1CCC(COCc2ccccc2)C1.
What is the InChIKey of N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is BOHLBJHJDXFPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O2/c1-2-24-23(25-12-6-13-26-14-10-22(28)11-15-26)27-16-9-21(17-27)19-29-18-20-7-4-3-5-8-20/h3-5,7-8,21-22,28H,2,6,9-19H2,1H3,(H,24,25).
What are the key properties of N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 402.58 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111527549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).