(2S)-1-[(4-fluorophenyl)methyl]-N'-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide;hydrochloride

C20H23ClFN3O2 — CID 155537989

IUPAC(2S)-1-[(4-fluorophenyl)methyl]-N'-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide;hydrochloride
SMILESCOc1ccc(C/N=C(\N)[C@@H]2CCC(=O)N2Cc2ccc(F)cc2)cc1.Cl
InChIInChI=1S/C20H22FN3O2.ClH/c1-26-17-8-4-14(5-9-17)12-23-20(22)18-10-11-19(25)24(18)13-15-2-6-16(21)7-3-15;/h2-9,18H,10-13H2,1H3,(H2,22,23);1H/t18-;/m0./s1
InChIKeyKPURVPHBPJBKAJ-FERBBOLQSA-N
MW391.87 g/mol
LogP3.30
Rot. Bonds6

About (2S)-1-[(4-fluorophenyl)methyl]-N'-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide;hydrochloride

(2S)-1-[(4-fluorophenyl)methyl]-N'-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide;hydrochloride (PubChem CID 155537989) has the molecular formula C20H23ClFN3O2 and a molecular weight of 391.87 g/mol. Its IUPAC name is (2S)-1-[(4-fluorophenyl)methyl]-N'-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[(4-fluorophenyl)methyl]-N'-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide;hydrochloride
PubChem CID155537989
Molecular FormulaC20H23ClFN3O2
Molecular Weight391.87 g/mol
Exact Mass391.15
IUPAC Name(2S)-1-[(4-fluorophenyl)methyl]-N'-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide;hydrochloride
SMILESCOc1ccc(C/N=C(\N)[C@@H]2CCC(=O)N2Cc2ccc(F)cc2)cc1.Cl
InChIInChI=1S/C20H22FN3O2.ClH/c1-26-17-8-4-14(5-9-17)12-23-20(22)18-10-11-19(25)24(18)13-15-2-6-16(21)7-3-15;/h2-9,18H,10-13H2,1H3,(H2,22,23);1H/t18-;/m0./s1
InChIKeyKPURVPHBPJBKAJ-FERBBOLQSA-N
XLogP3.30
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 53.30
H-Bond Donors ≤ 51
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

(2S)-N'-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide;hydrochloride
CID 155534976
N'-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide
CID 174937980
1-[(4-methoxyphenyl)methyl]-N'-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide
CID 146469723
(2S)-N'-[[4-(methanesulfonamido)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide
CID 151925767
(2S)-N'-[(4-hydroxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide
CID 146496906
(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 124629774
N-ethylethanamine;(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 3042469
1-[(3,5-difluorophenyl)methyl]-5-(4-methoxyphenyl)pyrrolidin-2-one
CID 91888366
1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 174760187
1-[(4-methoxyphenyl)methyl]-5-prop-2-enylpyrrolidin-2-one
CID 102168019
1-[(4-methoxyphenyl)methyl]-6-methylpiperidin-2-one;6-methylpiperidin-2-one
CID 159724380
ethyl (1R,6R,7R)-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate
CID 102388232

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-fluorophenyl)methyl]-N'-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide;hydrochloride?
The IUPAC name of (2S)-1-[(4-fluorophenyl)methyl]-N'-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide;hydrochloride (CID 155537989) is (2S)-1-[(4-fluorophenyl)methyl]-N'-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide;hydrochloride.
What is the SMILES notation for (2S)-1-[(4-fluorophenyl)methyl]-N'-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide;hydrochloride?
The canonical SMILES for (2S)-1-[(4-fluorophenyl)methyl]-N'-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide;hydrochloride is COc1ccc(C/N=C(\N)[C@@H]2CCC(=O)N2Cc2ccc(F)cc2)cc1.Cl.
What is the InChIKey of (2S)-1-[(4-fluorophenyl)methyl]-N'-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide;hydrochloride?
The InChIKey is KPURVPHBPJBKAJ-FERBBOLQSA-N. The full InChI is InChI=1S/C20H22FN3O2.ClH/c1-26-17-8-4-14(5-9-17)12-23-20(22)18-10-11-19(25)24(18)13-15-2-6-16(21)7-3-15;/h2-9,18H,10-13H2,1H3,(H2,22,23);1H/t18-;/m0./s1.
What are the key properties of (2S)-1-[(4-fluorophenyl)methyl]-N'-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide;hydrochloride?
(2S)-1-[(4-fluorophenyl)methyl]-N'-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide;hydrochloride has a molecular weight of 391.87 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-fluorophenyl)methyl]-N'-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide;hydrochloride is sourced from PubChem (CID 155537989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).