1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C23H36IN5S — CID 111957716

IUPAC1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCc1ccc(CN/C(=N\C)NCc2ccc(CN3CCCN(C)CC3)cc2)s1.I
InChIInChI=1S/C23H35N5S.HI/c1-4-21-10-11-22(29-21)17-26-23(24-2)25-16-19-6-8-20(9-7-19)18-28-13-5-12-27(3)14-15-28;/h6-11H,4-5,12-18H2,1-3H3,(H2,24,25,26);1H
InChIKeyQDQAHGIEORZXAJ-UHFFFAOYSA-N
MW541.55 g/mol
LogP3.93
Rot. Bonds7

About 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111957716) has the molecular formula C23H36IN5S and a molecular weight of 541.55 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111957716
Molecular FormulaC23H36IN5S
Molecular Weight541.55 g/mol
Exact Mass541.17
IUPAC Name1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCc1ccc(CN/C(=N\C)NCc2ccc(CN3CCCN(C)CC3)cc2)s1.I
InChIInChI=1S/C23H35N5S.HI/c1-4-21-10-11-22(29-21)17-26-23(24-2)25-16-19-6-8-20(9-7-19)18-28-13-5-12-27(3)14-15-28;/h6-11H,4-5,12-18H2,1-3H3,(H2,24,25,26);1H
InChIKeyQDQAHGIEORZXAJ-UHFFFAOYSA-N
XLogP3.93
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.55
LogP ≤ 53.93
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide 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-[(4-chlorophenyl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
CID 111131824
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109469661
1-(2-ethoxyethyl)-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111896318
1-[(2-ethylphenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111636350
1-(3-ethoxypropyl)-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
CID 111222359
2-methyl-1-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198739
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111215892
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111879590
1-hexyl-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111161716
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111404330
2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349253
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899370

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111957716) is 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCc1ccc(CN/C(=N\C)NCc2ccc(CN3CCCN(C)CC3)cc2)s1.I.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is QDQAHGIEORZXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5S.HI/c1-4-21-10-11-22(29-21)17-26-23(24-2)25-16-19-6-8-20(9-7-19)18-28-13-5-12-27(3)14-15-28;/h6-11H,4-5,12-18H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 541.55 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111957716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).