N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide

C19H27ClN4O — CID 111996249

IUPACN'-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1ccccc1Cl)N1CCC(N2CC=CC2)C1
InChIInChI=1S/C19H27ClN4O/c1-2-21-19(22-13-18(25)16-7-3-4-8-17(16)20)24-12-9-15(14-24)23-10-5-6-11-23/h3-8,15,18,25H,2,9-14H2,1H3,(H,21,22)
InChIKeyQNUKCABVNNDILQ-UHFFFAOYSA-N
MW362.91 g/mol
LogP2.29
Rot. Bonds5

About N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide

N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide (PubChem CID 111996249) has the molecular formula C19H27ClN4O and a molecular weight of 362.91 g/mol. Its IUPAC name is N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide
PubChem CID111996249
Molecular FormulaC19H27ClN4O
Molecular Weight362.91 g/mol
Exact Mass362.19
IUPAC NameN'-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1ccccc1Cl)N1CCC(N2CC=CC2)C1
InChIInChI=1S/C19H27ClN4O/c1-2-21-19(22-13-18(25)16-7-3-4-8-17(16)20)24-12-9-15(14-24)23-10-5-6-11-23/h3-8,15,18,25H,2,9-14H2,1H3,(H,21,22)
InChIKeyQNUKCABVNNDILQ-UHFFFAOYSA-N
XLogP2.29
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.91
LogP ≤ 52.29
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-(diethylamino)-N-ethylpyrrolidine-1-carboximidamide
CID 111990371
N'-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 119152926
N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111979740
3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 111996119
3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-1-carboximidamide
CID 111996129
N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111995683
3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119154281
N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111991571
3-(2,5-dihydropyrrol-1-yl)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119152784
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
CID 111993943
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 111996315
N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111982199

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide?
The IUPAC name of N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide (CID 111996249) is N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide is CCN/C(=N\CC(O)c1ccccc1Cl)N1CCC(N2CC=CC2)C1.
What is the InChIKey of N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide?
The InChIKey is QNUKCABVNNDILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN4O/c1-2-21-19(22-13-18(25)16-7-3-4-8-17(16)20)24-12-9-15(14-24)23-10-5-6-11-23/h3-8,15,18,25H,2,9-14H2,1H3,(H,21,22).
What are the key properties of N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide?
N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide has a molecular weight of 362.91 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111996249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).