2-[(4-methylphenyl)methyl]-1-phenyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine

C25H34N4O — CID 111804079

IUPAC2-[(4-methylphenyl)methyl]-1-phenyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
SMILESCc1ccc(C/N=C(/NCC2(N3CCCC3)CCOCC2)Nc2ccccc2)cc1
InChIInChI=1S/C25H34N4O/c1-21-9-11-22(12-10-21)19-26-24(28-23-7-3-2-4-8-23)27-20-25(13-17-30-18-14-25)29-15-5-6-16-29/h2-4,7-12H,5-6,13-20H2,1H3,(H2,26,27,28)
InChIKeyIJKVCAOQFVEXJP-UHFFFAOYSA-N
MW406.57 g/mol
LogP4.20
Rot. Bonds6

About 2-[(4-methylphenyl)methyl]-1-phenyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine

2-[(4-methylphenyl)methyl]-1-phenyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine (PubChem CID 111804079) has the molecular formula C25H34N4O and a molecular weight of 406.57 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-1-phenyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-1-phenyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
PubChem CID111804079
Molecular FormulaC25H34N4O
Molecular Weight406.57 g/mol
Exact Mass406.27
IUPAC Name2-[(4-methylphenyl)methyl]-1-phenyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
SMILESCc1ccc(C/N=C(/NCC2(N3CCCC3)CCOCC2)Nc2ccccc2)cc1
InChIInChI=1S/C25H34N4O/c1-21-9-11-22(12-10-21)19-26-24(28-23-7-3-2-4-8-23)27-20-25(13-17-30-18-14-25)29-15-5-6-16-29/h2-4,7-12H,5-6,13-20H2,1H3,(H2,26,27,28)
InChIKeyIJKVCAOQFVEXJP-UHFFFAOYSA-N
XLogP4.20
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.20
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

2-[(4-methylphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)-3-phenylguanidine;hydroiodide
CID 111058335
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 111840434
1-(4-methylphenyl)-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111804037
2-[(4-methylphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide
CID 111086792
1-cyclohexyl-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 3710493
2-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-3-yl)methyl]-3-phenylguanidine;hydroiodide
CID 111065363
2-[(4-methylphenyl)methyl]-1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-phenylguanidine;hydroiodide
CID 111722130
1-[(4-methylmorpholin-2-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 111091312
1-amino-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 116512555
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111834817
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111836607
2-methyl-1-(2-phenylpropyl)-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 111838498

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-1-phenyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine?
The IUPAC name of 2-[(4-methylphenyl)methyl]-1-phenyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine (CID 111804079) is 2-[(4-methylphenyl)methyl]-1-phenyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-1-phenyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-1-phenyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine is Cc1ccc(C/N=C(/NCC2(N3CCCC3)CCOCC2)Nc2ccccc2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-1-phenyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine?
The InChIKey is IJKVCAOQFVEXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O/c1-21-9-11-22(12-10-21)19-26-24(28-23-7-3-2-4-8-23)27-20-25(13-17-30-18-14-25)29-15-5-6-16-29/h2-4,7-12H,5-6,13-20H2,1H3,(H2,26,27,28).
What are the key properties of 2-[(4-methylphenyl)methyl]-1-phenyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine?
2-[(4-methylphenyl)methyl]-1-phenyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine has a molecular weight of 406.57 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-1-phenyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine is sourced from PubChem (CID 111804079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).