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

C21H25N3O2 — CID 146469723

IUPAC1-[(4-methoxyphenyl)methyl]-N'-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide
SMILESCOc1ccc(CN2C(=O)CCC2/C(N)=N/Cc2ccc(C)cc2)cc1
InChIInChI=1S/C21H25N3O2/c1-15-3-5-16(6-4-15)13-23-21(22)19-11-12-20(25)24(19)14-17-7-9-18(26-2)10-8-17/h3-10,19H,11-14H2,1-2H3,(H2,22,23)
InChIKeyFXOCHHIXIJIISJ-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.05
Rot. Bonds6

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

1-[(4-methoxyphenyl)methyl]-N'-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide (PubChem CID 146469723) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-N'-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-N'-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide
PubChem CID146469723
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name1-[(4-methoxyphenyl)methyl]-N'-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide
SMILESCOc1ccc(CN2C(=O)CCC2/C(N)=N/Cc2ccc(C)cc2)cc1
InChIInChI=1S/C21H25N3O2/c1-15-3-5-16(6-4-15)13-23-21(22)19-11-12-20(25)24(19)14-17-7-9-18(26-2)10-8-17/h3-10,19H,11-14H2,1-2H3,(H2,22,23)
InChIKeyFXOCHHIXIJIISJ-UHFFFAOYSA-N
XLogP3.05
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.05
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
(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
ethyl (1R,6R,7R)-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate
CID 102388232
1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 174760187
ethyl (4aR,8aR)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4,4a,5,6,8a-hexahydroquinoline-7-carboxylate
CID 56954559
1-[(4-methoxyphenyl)methyl]-5-prop-2-enylpyrrolidin-2-one
CID 102168019
cis-(1S,3R)-3-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676508
(2S)-2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
CID 119238214

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-N'-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-N'-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide (CID 146469723) is 1-[(4-methoxyphenyl)methyl]-N'-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-N'-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-N'-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide is COc1ccc(CN2C(=O)CCC2/C(N)=N/Cc2ccc(C)cc2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-N'-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide?
The InChIKey is FXOCHHIXIJIISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-15-3-5-16(6-4-15)13-23-21(22)19-11-12-20(25)24(19)14-17-7-9-18(26-2)10-8-17/h3-10,19H,11-14H2,1-2H3,(H2,22,23).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-N'-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide?
1-[(4-methoxyphenyl)methyl]-N'-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide has a molecular weight of 351.45 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-N'-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide is sourced from PubChem (CID 146469723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).