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

C20H36IN5OS — CID 111284800

IUPAC1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cccs1)N1CCOCC1)NCC1CCN(C)CC1.I
InChIInChI=1S/C20H35N5OS.HI/c1-3-21-20(22-15-17-6-8-24(2)9-7-17)23-16-18(19-5-4-14-27-19)25-10-12-26-13-11-25;/h4-5,14,17-18H,3,6-13,15-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyIRLQYYFEKSFBSO-UHFFFAOYSA-N
MW521.51 g/mol
LogP2.64
Rot. Bonds7

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

1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111284800) has the molecular formula C20H36IN5OS and a molecular weight of 521.51 g/mol. Its IUPAC name is 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111284800
Molecular FormulaC20H36IN5OS
Molecular Weight521.51 g/mol
Exact Mass521.17
IUPAC Name1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cccs1)N1CCOCC1)NCC1CCN(C)CC1.I
InChIInChI=1S/C20H35N5OS.HI/c1-3-21-20(22-15-17-6-8-24(2)9-7-17)23-16-18(19-5-4-14-27-19)25-10-12-26-13-11-25;/h4-5,14,17-18H,3,6-13,15-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyIRLQYYFEKSFBSO-UHFFFAOYSA-N
XLogP2.64
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.51
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(1-methylpiperidin-3-yl)methyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111765046
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283787
1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111323466
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
1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284407
methyl 3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111284666
1-(4-ethoxybutyl)-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283697
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111246993
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-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284728
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284849
1-ethyl-3-(2-morpholin-4-ylethyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012147

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111284800) is 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(c1cccs1)N1CCOCC1)NCC1CCN(C)CC1.I.
What is the InChIKey of 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is IRLQYYFEKSFBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5OS.HI/c1-3-21-20(22-15-17-6-8-24(2)9-7-17)23-16-18(19-5-4-14-27-19)25-10-12-26-13-11-25;/h4-5,14,17-18H,3,6-13,15-16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 521.51 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111284800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).