2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine

C21H30N4OS — CID 111966221

IUPAC2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
SMILESC/N=C(/NCc1ccc(C)cc1)NCC(c1ccc(C)s1)N1CCOCC1
InChIInChI=1S/C21H30N4OS/c1-16-4-7-18(8-5-16)14-23-21(22-3)24-15-19(20-9-6-17(2)27-20)25-10-12-26-13-11-25/h4-9,19H,10-15H2,1-3H3,(H2,22,23,24)
InChIKeySTDYADZTYRLHPF-UHFFFAOYSA-N
MW386.57 g/mol
LogP3.10
Rot. Bonds6

About 2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine

2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine (PubChem CID 111966221) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is 2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
PubChem CID111966221
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Name2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
SMILESC/N=C(/NCc1ccc(C)cc1)NCC(c1ccc(C)s1)N1CCOCC1
InChIInChI=1S/C21H30N4OS/c1-16-4-7-18(8-5-16)14-23-21(22-3)24-15-19(20-9-6-17(2)27-20)25-10-12-26-13-11-25/h4-9,19H,10-15H2,1-3H3,(H2,22,23,24)
InChIKeySTDYADZTYRLHPF-UHFFFAOYSA-N
XLogP3.10
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111965898
2-methyl-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-(2-phenylethyl)guanidine
CID 111966051
2-methyl-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-pentylguanidine
CID 111966041
1-(2-methoxyethyl)-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111965889
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111966294
1-(3-methoxypropyl)-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111965938
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111183192
2-methyl-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111966059
2-methyl-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111721914
1-benzyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 110953884
2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522415
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283583

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine?
The IUPAC name of 2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine (CID 111966221) is 2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine?
The canonical SMILES for 2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine is C/N=C(/NCc1ccc(C)cc1)NCC(c1ccc(C)s1)N1CCOCC1.
What is the InChIKey of 2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine?
The InChIKey is STDYADZTYRLHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-16-4-7-18(8-5-16)14-23-21(22-3)24-15-19(20-9-6-17(2)27-20)25-10-12-26-13-11-25/h4-9,19H,10-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine?
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine has a molecular weight of 386.57 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine is sourced from PubChem (CID 111966221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).