2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine

C21H26N4O — CID 111389711

IUPAC2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NCCc1cc(C)ccc1OC
InChIInChI=1S/C21H26N4O/c1-4-23-21(25-15-18-8-6-17(14-22)7-9-18)24-12-11-19-13-16(2)5-10-20(19)26-3/h5-10,13H,4,11-12,15H2,1-3H3,(H2,23,24,25)
InChIKeyLKKVQTRCWPBHET-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.17
Rot. Bonds7

About 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine

2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine (PubChem CID 111389711) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
PubChem CID111389711
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NCCc1cc(C)ccc1OC
InChIInChI=1S/C21H26N4O/c1-4-23-21(25-15-18-8-6-17(14-22)7-9-18)24-12-11-19-13-16(2)5-10-20(19)26-3/h5-10,13H,4,11-12,15H2,1-3H3,(H2,23,24,25)
InChIKeyLKKVQTRCWPBHET-UHFFFAOYSA-N
XLogP3.17
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.17
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

1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111388546
N-ethyl-4-[[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111389672
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111389697
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111389696
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 111179751
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111389433
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111608284
1-[2-(2-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine
CID 111883195
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111388969
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111363065
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276640
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111776300

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine?
The IUPAC name of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine (CID 111389711) is 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine?
The canonical SMILES for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine is CCN/C(=N\Cc1ccc(C#N)cc1)NCCc1cc(C)ccc1OC.
What is the InChIKey of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine?
The InChIKey is LKKVQTRCWPBHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-4-23-21(25-15-18-8-6-17(14-22)7-9-18)24-12-11-19-13-16(2)5-10-20(19)26-3/h5-10,13H,4,11-12,15H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine?
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine has a molecular weight of 350.47 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine is sourced from PubChem (CID 111389711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).