1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine

C26H35N5O — CID 111641450

IUPAC1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)NCCC(C)c1ccc(OC)cc1
InChIInChI=1S/C26H35N5O/c1-5-27-26(29-14-13-20(2)24-9-11-25(32-4)12-10-24)30-18-22-7-6-8-23(17-22)19-31-16-15-28-21(31)3/h6-12,15-17,20H,5,13-14,18-19H2,1-4H3,(H2,27,29,30)
InChIKeyORZUQAZTLLNKJR-UHFFFAOYSA-N
MW433.60 g/mol
LogP4.50
Rot. Bonds10

About 1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine

1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111641450) has the molecular formula C26H35N5O and a molecular weight of 433.60 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111641450
Molecular FormulaC26H35N5O
Molecular Weight433.60 g/mol
Exact Mass433.28
IUPAC Name1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)NCCC(C)c1ccc(OC)cc1
InChIInChI=1S/C26H35N5O/c1-5-27-26(29-14-13-20(2)24-9-11-25(32-4)12-10-24)30-18-22-7-6-8-23(17-22)19-31-16-15-28-21(31)3/h6-12,15-17,20H,5,13-14,18-19H2,1-4H3,(H2,27,29,30)
InChIKeyORZUQAZTLLNKJR-UHFFFAOYSA-N
XLogP4.50
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.50
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'}

Analyze 1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277237
1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277236
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111879975
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111693606
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111339766
N-ethyl-3-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111641195
1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193186
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111196854
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111217068
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111652614
1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416070
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111640693

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine (CID 111641450) is 1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)NCCC(C)c1ccc(OC)cc1.
What is the InChIKey of 1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is ORZUQAZTLLNKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O/c1-5-27-26(29-14-13-20(2)24-9-11-25(32-4)12-10-24)30-18-22-7-6-8-23(17-22)19-31-16-15-28-21(31)3/h6-12,15-17,20H,5,13-14,18-19H2,1-4H3,(H2,27,29,30).
What are the key properties of 1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine?
1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 433.60 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111641450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).