2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(1-phenylethyl)guanidine

C21H28N4O — CID 110948634

IUPAC2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(1-phenylethyl)guanidine
SMILESC/N=C(/NCc1ccc(N2CCOCC2)cc1)NC(C)c1ccccc1
InChIInChI=1S/C21H28N4O/c1-17(19-6-4-3-5-7-19)24-21(22-2)23-16-18-8-10-20(11-9-18)25-12-14-26-15-13-25/h3-11,17H,12-16H2,1-2H3,(H2,22,23,24)
InChIKeyLSJXQDGXWGCVCZ-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.95
Rot. Bonds5

About 2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(1-phenylethyl)guanidine

2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(1-phenylethyl)guanidine (PubChem CID 110948634) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(1-phenylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(1-phenylethyl)guanidine
PubChem CID110948634
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(1-phenylethyl)guanidine
SMILESC/N=C(/NCc1ccc(N2CCOCC2)cc1)NC(C)c1ccccc1
InChIInChI=1S/C21H28N4O/c1-17(19-6-4-3-5-7-19)24-21(22-2)23-16-18-8-10-20(11-9-18)25-12-14-26-15-13-25/h3-11,17H,12-16H2,1-2H3,(H2,22,23,24)
InChIKeyLSJXQDGXWGCVCZ-UHFFFAOYSA-N
XLogP2.95
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 110944242
1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine
CID 95761097
1-[(4-fluorophenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110949028
2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373590
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 110998568
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111686960
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111683279
2-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(1-phenylethyl)guanidine
CID 110948470
2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(1-phenylethyl)guanidine
CID 110949090
N-tert-butyl-2-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111385398
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111792842
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948075

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(1-phenylethyl)guanidine?
The IUPAC name of 2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(1-phenylethyl)guanidine (CID 110948634) is 2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(1-phenylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(1-phenylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(1-phenylethyl)guanidine is C/N=C(/NCc1ccc(N2CCOCC2)cc1)NC(C)c1ccccc1.
What is the InChIKey of 2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(1-phenylethyl)guanidine?
The InChIKey is LSJXQDGXWGCVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-17(19-6-4-3-5-7-19)24-21(22-2)23-16-18-8-10-20(11-9-18)25-12-14-26-15-13-25/h3-11,17H,12-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(1-phenylethyl)guanidine?
2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(1-phenylethyl)guanidine has a molecular weight of 352.48 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(1-phenylethyl)guanidine is sourced from PubChem (CID 110948634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).