N'-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide

C20H23N3O3 — CID 174937980

IUPACN'-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide
SMILESCOc1ccc(CN2C(=O)CCC2/C(N)=N/Cc2ccc(O)cc2)cc1
InChIInChI=1S/C20H23N3O3/c1-26-17-8-4-15(5-9-17)13-23-18(10-11-19(23)25)20(21)22-12-14-2-6-16(24)7-3-14/h2-9,18,24H,10-13H2,1H3,(H2,21,22)
InChIKeyNYHFCGSYKCULMX-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.45
Rot. Bonds6

About N'-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide

N'-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide (PubChem CID 174937980) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is N'-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide.

Molecular Properties

Compound NameN'-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide
PubChem CID174937980
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC NameN'-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide
SMILESCOc1ccc(CN2C(=O)CCC2/C(N)=N/Cc2ccc(O)cc2)cc1
InChIInChI=1S/C20H23N3O3/c1-26-17-8-4-15(5-9-17)13-23-18(10-11-19(23)25)20(21)22-12-14-2-6-16(24)7-3-14/h2-9,18,24H,10-13H2,1H3,(H2,21,22)
InChIKeyNYHFCGSYKCULMX-UHFFFAOYSA-N
XLogP2.45
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[(4-methoxyphenyl)methyl]-N'-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide
CID 146469723
(2S)-N'-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide;hydrochloride
CID 155534976
(2S)-1-[(4-fluorophenyl)methyl]-N'-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide;hydrochloride
CID 155537989
(2S)-N'-[(4-hydroxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide
CID 146496906
(2S)-N'-[[4-(methanesulfonamido)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide
CID 151925767
(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 124629774
1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 174760187
1-[(4-methoxyphenyl)methyl]-5-prop-2-enylpyrrolidin-2-one
CID 102168019
ethyl (1R,6R,7R)-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate
CID 102388232
ethyl (4aR,8aR)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4,4a,5,6,8a-hexahydroquinoline-7-carboxylate
CID 56954559
(5S,6S)-6-ethyl-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxypiperidin-2-one
CID 102479868
(3S)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-3-methylpiperidin-2-one
CID 139805560

Frequently Asked Questions

What is the IUPAC name of N'-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide?
The IUPAC name of N'-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide (CID 174937980) is N'-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide.
What is the SMILES notation for N'-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide?
The canonical SMILES for N'-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide is COc1ccc(CN2C(=O)CCC2/C(N)=N/Cc2ccc(O)cc2)cc1.
What is the InChIKey of N'-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide?
The InChIKey is NYHFCGSYKCULMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-26-17-8-4-15(5-9-17)13-23-18(10-11-19(23)25)20(21)22-12-14-2-6-16(24)7-3-14/h2-9,18,24H,10-13H2,1H3,(H2,21,22).
What are the key properties of N'-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide?
N'-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide has a molecular weight of 353.42 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide is sourced from PubChem (CID 174937980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).