1-(3,4-dimethylphenyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine

C20H24N4O — CID 111036508

IUPAC1-(3,4-dimethylphenyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESCc1ccc(N/C(N)=N/Cc2ccc(N3CCCC3=O)cc2)cc1C
InChIInChI=1S/C20H24N4O/c1-14-5-8-17(12-15(14)2)23-20(21)22-13-16-6-9-18(10-7-16)24-11-3-4-19(24)25/h5-10,12H,3-4,11,13H2,1-2H3,(H3,21,22,23)
InChIKeyCWDLGQHVXFLCLM-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.36
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine

1-(3,4-dimethylphenyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (PubChem CID 111036508) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
PubChem CID111036508
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name1-(3,4-dimethylphenyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESCc1ccc(N/C(N)=N/Cc2ccc(N3CCCC3=O)cc2)cc1C
InChIInChI=1S/C20H24N4O/c1-14-5-8-17(12-15(14)2)23-20(21)22-13-16-6-9-18(10-7-16)24-11-3-4-19(24)25/h5-10,12H,3-4,11,13H2,1-2H3,(H3,21,22,23)
InChIKeyCWDLGQHVXFLCLM-UHFFFAOYSA-N
XLogP3.36
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3,4-dimethylphenyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111052492
1-(3-chloro-4-methoxyphenyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111036561
1-(3-ethylphenyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111080466
2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111080480
1-(3,4-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035312
2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111036513
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111025971
1-(3,4-dimethylphenyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111052599
2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110893074
1-(2-methoxyphenyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
CID 111080425
1-(2-methylpropyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
CID 111080445
1-(2,5-diethoxyphenyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111036564

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (CID 111036508) is 1-(3,4-dimethylphenyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is Cc1ccc(N/C(N)=N/Cc2ccc(N3CCCC3=O)cc2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The InChIKey is CWDLGQHVXFLCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-14-5-8-17(12-15(14)2)23-20(21)22-13-16-6-9-18(10-7-16)24-11-3-4-19(24)25/h5-10,12H,3-4,11,13H2,1-2H3,(H3,21,22,23).
What are the key properties of 1-(3,4-dimethylphenyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
1-(3,4-dimethylphenyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 336.44 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111036508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).