1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine

C20H28N4OS — CID 111892547

IUPAC1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)cc1)NCc1sccc1C
InChIInChI=1S/C20H28N4OS/c1-3-21-20(23-15-19-16(2)8-13-26-19)22-14-17-4-6-18(7-5-17)24-9-11-25-12-10-24/h4-8,13H,3,9-12,14-15H2,1-2H3,(H2,21,22,23)
InChIKeyRPYFJSGSQOSSCU-UHFFFAOYSA-N
MW372.54 g/mol
LogP3.15
Rot. Bonds6

About 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine

1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine (PubChem CID 111892547) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
PubChem CID111892547
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)cc1)NCc1sccc1C
InChIInChI=1S/C20H28N4OS/c1-3-21-20(23-15-19-16(2)8-13-26-19)22-14-17-4-6-18(7-5-17)24-9-11-25-12-10-24/h4-8,13H,3,9-12,14-15H2,1-2H3,(H2,21,22,23)
InChIKeyRPYFJSGSQOSSCU-UHFFFAOYSA-N
XLogP3.15
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[(4-morpholin-4-ylphenyl)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-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111892763
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111987601
1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111359004
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
CID 111894119
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111854424
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111894124
1-ethyl-3-(furan-2-ylmethyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 110937807
1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-pentylguanidine
CID 111128383
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111893015
1-ethyl-3-(2-methoxyethyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 110940548
methyl N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111894083
1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111936678

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine (CID 111892547) is 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCOCC2)cc1)NCc1sccc1C.
What is the InChIKey of 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine?
The InChIKey is RPYFJSGSQOSSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-3-21-20(23-15-19-16(2)8-13-26-19)22-14-17-4-6-18(7-5-17)24-9-11-25-12-10-24/h4-8,13H,3,9-12,14-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine?
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine has a molecular weight of 372.54 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine is sourced from PubChem (CID 111892547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).