1-(3-methylphenyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine

C21H28N4O — CID 111054791

IUPAC1-(3-methylphenyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
SMILESCc1cccc(N/C(N)=N/CC(c2cccc(C)c2)N2CCOCC2)c1
InChIInChI=1S/C21H28N4O/c1-16-5-3-7-18(13-16)20(25-9-11-26-12-10-25)15-23-21(22)24-19-8-4-6-17(2)14-19/h3-8,13-14,20H,9-12,15H2,1-2H3,(H3,22,23,24)
InChIKeyXSTJDUGZYYXAOO-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.10
Rot. Bonds5

About 1-(3-methylphenyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine

1-(3-methylphenyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine (PubChem CID 111054791) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-(3-methylphenyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine.

Molecular Properties

Compound Name1-(3-methylphenyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
PubChem CID111054791
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name1-(3-methylphenyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
SMILESCc1cccc(N/C(N)=N/CC(c2cccc(C)c2)N2CCOCC2)c1
InChIInChI=1S/C21H28N4O/c1-16-5-3-7-18(13-16)20(25-9-11-26-12-10-25)15-23-21(22)24-19-8-4-6-17(2)14-19/h3-8,13-14,20H,9-12,15H2,1-2H3,(H3,22,23,24)
InChIKeyXSTJDUGZYYXAOO-UHFFFAOYSA-N
XLogP3.10
TPSA62.88 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 ≤ 53.10
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-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine
CID 110925404
1-(4-ethylphenyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111054829
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3-methylphenyl)guanidine
CID 111028236
1-(3-methylphenyl)-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 119142397
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-methylphenyl)guanidine
CID 111054709
2-(3-ethyl-2-morpholin-4-ylpentyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111041654
2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine;hydroiodide
CID 110916922
1-hexyl-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111054817
1-(cyclobutylmethyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111054851
2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111054825
2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111028105
1-(cyclobutylmethyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111054850

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine?
The IUPAC name of 1-(3-methylphenyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine (CID 111054791) is 1-(3-methylphenyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine.
What is the SMILES notation for 1-(3-methylphenyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine?
The canonical SMILES for 1-(3-methylphenyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine is Cc1cccc(N/C(N)=N/CC(c2cccc(C)c2)N2CCOCC2)c1.
What is the InChIKey of 1-(3-methylphenyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine?
The InChIKey is XSTJDUGZYYXAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-16-5-3-7-18(13-16)20(25-9-11-26-12-10-25)15-23-21(22)24-19-8-4-6-17(2)14-19/h3-8,13-14,20H,9-12,15H2,1-2H3,(H3,22,23,24).
What are the key properties of 1-(3-methylphenyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine?
1-(3-methylphenyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine has a molecular weight of 352.48 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine is sourced from PubChem (CID 111054791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).