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

C20H26N4O — CID 111063114

IUPAC1-(3-ethylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
SMILESCCc1cccc(N/C(N)=N/Cc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C20H26N4O/c1-2-16-4-3-5-18(14-16)23-20(21)22-15-17-6-8-19(9-7-17)24-10-12-25-13-11-24/h3-9,14H,2,10-13,15H2,1H3,(H3,21,22,23)
InChIKeyAEUBPNMIRCELMG-UHFFFAOYSA-N
MW338.46 g/mol
LogP3.01
Rot. Bonds5

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

1-(3-ethylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine (PubChem CID 111063114) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
PubChem CID111063114
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name1-(3-ethylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
SMILESCCc1cccc(N/C(N)=N/Cc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C20H26N4O/c1-2-16-4-3-5-18(14-16)23-20(21)22-15-17-6-8-19(9-7-17)24-10-12-25-13-11-24/h3-9,14H,2,10-13,15H2,1H3,(H3,21,22,23)
InChIKeyAEUBPNMIRCELMG-UHFFFAOYSA-N
XLogP3.01
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.01
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

2-[(4-morpholin-4-ylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111063127
1-(3-methoxyphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111063059
1-(3-ethylphenyl)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111053403
1-(3-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035328
1-(3-ethylphenyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111080466
1-(4-butan-2-ylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111063065
2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111800437
1-(3-ethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine
CID 111061843
1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045961
2-[[amino(morpholin-4-yl)methylidene]amino]-N-(3-ethylphenyl)acetamide
CID 111093861
2-[[4-(ethoxymethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine
CID 111054127
2-[(4-morpholin-4-ylphenyl)methyl]-1-propan-2-ylguanidine
CID 111063094

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine?
The IUPAC name of 1-(3-ethylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine (CID 111063114) is 1-(3-ethylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-ethylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine?
The canonical SMILES for 1-(3-ethylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine is CCc1cccc(N/C(N)=N/Cc2ccc(N3CCOCC3)cc2)c1.
What is the InChIKey of 1-(3-ethylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine?
The InChIKey is AEUBPNMIRCELMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-2-16-4-3-5-18(14-16)23-20(21)22-15-17-6-8-19(9-7-17)24-10-12-25-13-11-24/h3-9,14H,2,10-13,15H2,1H3,(H3,21,22,23).
What are the key properties of 1-(3-ethylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine?
1-(3-ethylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine has a molecular weight of 338.46 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine is sourced from PubChem (CID 111063114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).