1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine

C21H28N6OS — CID 111284555

IUPAC1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCCc1nc2ccccc2[nH]1)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C21H28N6OS/c1-22-21(23-9-8-20-25-16-5-2-3-6-17(16)26-20)24-15-18(19-7-4-14-29-19)27-10-12-28-13-11-27/h2-7,14,18H,8-13,15H2,1H3,(H,25,26)(H2,22,23,24)
InChIKeyGBTCKPXXZDAEHG-UHFFFAOYSA-N
MW412.56 g/mol
LogP2.41
Rot. Bonds7

About 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine

1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111284555) has the molecular formula C21H28N6OS and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111284555
Molecular FormulaC21H28N6OS
Molecular Weight412.56 g/mol
Exact Mass412.20
IUPAC Name1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCCc1nc2ccccc2[nH]1)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C21H28N6OS/c1-22-21(23-9-8-20-25-16-5-2-3-6-17(16)26-20)24-15-18(19-7-4-14-29-19)27-10-12-28-13-11-27/h2-7,14,18H,8-13,15H2,1H3,(H,25,26)(H2,22,23,24)
InChIKeyGBTCKPXXZDAEHG-UHFFFAOYSA-N
XLogP2.41
TPSA77.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)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-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111033748
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283725
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284191
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 111778587
2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284859
1-benzyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 110953884
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284185
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111795328
2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284870
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-pyrazol-1-ylethyl)guanidine
CID 111283875
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 109392042
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284884

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine (CID 111284555) is 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine is C/N=C(/NCCc1nc2ccccc2[nH]1)NCC(c1cccs1)N1CCOCC1.
What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is GBTCKPXXZDAEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6OS/c1-22-21(23-9-8-20-25-16-5-2-3-6-17(16)26-20)24-15-18(19-7-4-14-29-19)27-10-12-28-13-11-27/h2-7,14,18H,8-13,15H2,1H3,(H,25,26)(H2,22,23,24).
What are the key properties of 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 412.56 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111284555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).