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

C20H23N3O2 — CID 146496906

IUPAC(2S)-N'-[(4-hydroxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide
SMILESCc1ccc(CN2C(=O)CC[C@H]2/C(N)=N/Cc2ccc(O)cc2)cc1
InChIInChI=1S/C20H23N3O2/c1-14-2-4-16(5-3-14)13-23-18(10-11-19(23)25)20(21)22-12-15-6-8-17(24)9-7-15/h2-9,18,24H,10-13H2,1H3,(H2,21,22)/t18-/m0/s1
InChIKeyBHWQCLANVQAHSS-SFHVURJKSA-N
MW337.42 g/mol
LogP2.75
Rot. Bonds5

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

(2S)-N'-[(4-hydroxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide (PubChem CID 146496906) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is (2S)-N'-[(4-hydroxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide.

Molecular Properties

Compound Name(2S)-N'-[(4-hydroxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide
PubChem CID146496906
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name(2S)-N'-[(4-hydroxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide
SMILESCc1ccc(CN2C(=O)CC[C@H]2/C(N)=N/Cc2ccc(O)cc2)cc1
InChIInChI=1S/C20H23N3O2/c1-14-2-4-16(5-3-14)13-23-18(10-11-19(23)25)20(21)22-12-15-6-8-17(24)9-7-15/h2-9,18,24H,10-13H2,1H3,(H2,21,22)/t18-/m0/s1
InChIKeyBHWQCLANVQAHSS-SFHVURJKSA-N
XLogP2.75
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.75
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'-[(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-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-(methanesulfonamido)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide
CID 151925767
[4-(methanesulfonamido)phenyl]methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 146496858
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
N-(2,3-dimethylcyclohexyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 5092740
(3R)-1-[(2R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 124697321
N-[2-(ethylamino)ethyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide;hydrochloride
CID 119507676
N-(2-amino-2-phenylethyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 119528811

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-[(4-hydroxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide?
The IUPAC name of (2S)-N'-[(4-hydroxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide (CID 146496906) is (2S)-N'-[(4-hydroxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide.
What is the SMILES notation for (2S)-N'-[(4-hydroxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide?
The canonical SMILES for (2S)-N'-[(4-hydroxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide is Cc1ccc(CN2C(=O)CC[C@H]2/C(N)=N/Cc2ccc(O)cc2)cc1.
What is the InChIKey of (2S)-N'-[(4-hydroxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide?
The InChIKey is BHWQCLANVQAHSS-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-14-2-4-16(5-3-14)13-23-18(10-11-19(23)25)20(21)22-12-15-6-8-17(24)9-7-15/h2-9,18,24H,10-13H2,1H3,(H2,21,22)/t18-/m0/s1.
What are the key properties of (2S)-N'-[(4-hydroxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide?
(2S)-N'-[(4-hydroxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide has a molecular weight of 337.42 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-[(4-hydroxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide is sourced from PubChem (CID 146496906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).