1-butyl-2-[(4-methylphenyl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine

C25H34N4O — CID 111052647

IUPAC1-butyl-2-[(4-methylphenyl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCCCN/C(=N\Cc1ccc(C)cc1)NCc1ccccc1CN1CCCC1=O
InChIInChI=1S/C25H34N4O/c1-3-4-15-26-25(27-17-21-13-11-20(2)12-14-21)28-18-22-8-5-6-9-23(22)19-29-16-7-10-24(29)30/h5-6,8-9,11-14H,3-4,7,10,15-19H2,1-2H3,(H2,26,27,28)
InChIKeySHPYHRKWPTUZLO-UHFFFAOYSA-N
MW406.57 g/mol
LogP4.15
Rot. Bonds9

About 1-butyl-2-[(4-methylphenyl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine

1-butyl-2-[(4-methylphenyl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111052647) has the molecular formula C25H34N4O and a molecular weight of 406.57 g/mol. Its IUPAC name is 1-butyl-2-[(4-methylphenyl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-[(4-methylphenyl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111052647
Molecular FormulaC25H34N4O
Molecular Weight406.57 g/mol
Exact Mass406.27
IUPAC Name1-butyl-2-[(4-methylphenyl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCCCN/C(=N\Cc1ccc(C)cc1)NCc1ccccc1CN1CCCC1=O
InChIInChI=1S/C25H34N4O/c1-3-4-15-26-25(27-17-21-13-11-20(2)12-14-21)28-18-22-8-5-6-9-23(22)19-29-16-7-10-24(29)30/h5-6,8-9,11-14H,3-4,7,10,15-19H2,1-2H3,(H2,26,27,28)
InChIKeySHPYHRKWPTUZLO-UHFFFAOYSA-N
XLogP4.15
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111230908
1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111635443
1-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111225208
1-(3-butoxypropyl)-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111239961
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111244374
1,3-diethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110914902
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111361482
1-(3-ethoxypropyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111221759
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111248954
1-ethyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267072
1-[(2-ethylphenyl)methyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111635783
1-ethyl-3-(4-methylsulfanylbutyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111627145

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(4-methylphenyl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-butyl-2-[(4-methylphenyl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (CID 111052647) is 1-butyl-2-[(4-methylphenyl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-butyl-2-[(4-methylphenyl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-butyl-2-[(4-methylphenyl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is CCCCN/C(=N\Cc1ccc(C)cc1)NCc1ccccc1CN1CCCC1=O.
What is the InChIKey of 1-butyl-2-[(4-methylphenyl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is SHPYHRKWPTUZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O/c1-3-4-15-26-25(27-17-21-13-11-20(2)12-14-21)28-18-22-8-5-6-9-23(22)19-29-16-7-10-24(29)30/h5-6,8-9,11-14H,3-4,7,10,15-19H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-butyl-2-[(4-methylphenyl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
1-butyl-2-[(4-methylphenyl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 406.57 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(4-methylphenyl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111052647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).