1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C21H39IN6OS — CID 111284406

IUPAC1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cccs1)N1CCOCC1)NCCN1CCCN(C)CC1.I
InChIInChI=1S/C21H38N6OS.HI/c1-3-22-21(23-7-10-26-9-5-8-25(2)11-12-26)24-18-19(20-6-4-17-29-20)27-13-15-28-16-14-27;/h4,6,17,19H,3,5,7-16,18H2,1-2H3,(H2,22,23,24);1H
InChIKeyNDKKYWRDJUTCMV-UHFFFAOYSA-N
MW550.56 g/mol
LogP1.93
Rot. Bonds8

About 1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111284406) has the molecular formula C21H39IN6OS and a molecular weight of 550.56 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111284406
Molecular FormulaC21H39IN6OS
Molecular Weight550.56 g/mol
Exact Mass550.20
IUPAC Name1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cccs1)N1CCOCC1)NCCN1CCCN(C)CC1.I
InChIInChI=1S/C21H38N6OS.HI/c1-3-22-21(23-7-10-26-9-5-8-25(2)11-12-26)24-18-19(20-6-4-17-29-20)27-13-15-28-16-14-27;/h4,6,17,19H,3,5,7-16,18H2,1-2H3,(H2,22,23,24);1H
InChIKeyNDKKYWRDJUTCMV-UHFFFAOYSA-N
XLogP1.93
TPSA55.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.56
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284407
1-ethyl-3-(2-morpholin-4-ylethyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012147
1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284325
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284672
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011706
1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284800
1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111765046
3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111284392
1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147716
methyl 3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111284666
1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284542
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284728

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111284406) is 1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(c1cccs1)N1CCOCC1)NCCN1CCCN(C)CC1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is NDKKYWRDJUTCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6OS.HI/c1-3-22-21(23-7-10-26-9-5-8-25(2)11-12-26)24-18-19(20-6-4-17-29-20)27-13-15-28-16-14-27;/h4,6,17,19H,3,5,7-16,18H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 550.56 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111284406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).