N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide

C20H31ClN4O — CID 111995949

IUPACN'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1ccc(Cl)cc1)N1CCC(CN2CCCC2)C1
InChIInChI=1S/C20H31ClN4O/c1-2-22-20(23-13-19(26)17-5-7-18(21)8-6-17)25-12-9-16(15-25)14-24-10-3-4-11-24/h5-8,16,19,26H,2-4,9-15H2,1H3,(H,22,23)
InChIKeyACMKJHSDBMCFRY-UHFFFAOYSA-N
MW378.95 g/mol
LogP2.76
Rot. Bonds6

About N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide

N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide (PubChem CID 111995949) has the molecular formula C20H31ClN4O and a molecular weight of 378.95 g/mol. Its IUPAC name is N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide
PubChem CID111995949
Molecular FormulaC20H31ClN4O
Molecular Weight378.95 g/mol
Exact Mass378.22
IUPAC NameN'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1ccc(Cl)cc1)N1CCC(CN2CCCC2)C1
InChIInChI=1S/C20H31ClN4O/c1-2-22-20(23-13-19(26)17-5-7-18(21)8-6-17)25-12-9-16(15-25)14-24-10-3-4-11-24/h5-8,16,19,26H,2-4,9-15H2,1H3,(H,22,23)
InChIKeyACMKJHSDBMCFRY-UHFFFAOYSA-N
XLogP2.76
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.95
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111996050
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 111996315
N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111991571
N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111996048
N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144487
N-ethyl-N'-[(1-methylcyclopropyl)methyl]-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 119162570
N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-methylpiperidine-1-carboximidamide
CID 111144800
N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526637
3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 111996119
N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144799
3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-1-carboximidamide
CID 111996129
N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 111996711

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide (CID 111995949) is N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\CC(O)c1ccc(Cl)cc1)N1CCC(CN2CCCC2)C1.
What is the InChIKey of N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide?
The InChIKey is ACMKJHSDBMCFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O/c1-2-22-20(23-13-19(26)17-5-7-18(21)8-6-17)25-12-9-16(15-25)14-24-10-3-4-11-24/h5-8,16,19,26H,2-4,9-15H2,1H3,(H,22,23).
What are the key properties of N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide?
N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide has a molecular weight of 378.95 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111995949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).