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

C20H32N4O — CID 111938779

IUPAC1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
SMILESCCC(CCN/C(=N\C)NCc1ccc(C)cc1C)N1CCCC1=O
InChIInChI=1S/C20H32N4O/c1-5-18(24-12-6-7-19(24)25)10-11-22-20(21-4)23-14-17-9-8-15(2)13-16(17)3/h8-9,13,18H,5-7,10-12,14H2,1-4H3,(H2,21,22,23)
InChIKeyIZHJZMKCWGNXTM-UHFFFAOYSA-N
MW344.50 g/mol
LogP2.76
Rot. Bonds7

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

1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine (PubChem CID 111938779) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
PubChem CID111938779
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
SMILESCCC(CCN/C(=N\C)NCc1ccc(C)cc1C)N1CCCC1=O
InChIInChI=1S/C20H32N4O/c1-5-18(24-12-6-7-19(24)25)10-11-22-20(21-4)23-14-17-9-8-15(2)13-16(17)3/h8-9,13,18H,5-7,10-12,14H2,1-4H3,(H2,21,22,23)
InChIKeyIZHJZMKCWGNXTM-UHFFFAOYSA-N
XLogP2.76
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.76
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-benzyl-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 110954324
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 111621848
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111232592
2-methyl-1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471883
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111209173
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111609983
1-(3-methoxypropyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 110975976
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 111214497
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111338992
2-methyl-1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295718
N-butan-2-yl-3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111937618
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 110996954

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine (CID 111938779) is 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine is CCC(CCN/C(=N\C)NCc1ccc(C)cc1C)N1CCCC1=O.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine?
The InChIKey is IZHJZMKCWGNXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O/c1-5-18(24-12-6-7-19(24)25)10-11-22-20(21-4)23-14-17-9-8-15(2)13-16(17)3/h8-9,13,18H,5-7,10-12,14H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine?
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine has a molecular weight of 344.50 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine is sourced from PubChem (CID 111938779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).