1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide

C22H33IN4OS — CID 111181534

IUPAC1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCC1CCN(Cc2cccs2)CC1.I
InChIInChI=1S/C22H32N4OS.HI/c1-3-23-22(24-15-18-6-8-20(27-2)9-7-18)25-16-19-10-12-26(13-11-19)17-21-5-4-14-28-21;/h4-9,14,19H,3,10-13,15-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyVXYATUWFRWEOKX-UHFFFAOYSA-N
MW528.50 g/mol
LogP4.34
Rot. Bonds8

About 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide

1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111181534) has the molecular formula C22H33IN4OS and a molecular weight of 528.50 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
PubChem CID111181534
Molecular FormulaC22H33IN4OS
Molecular Weight528.50 g/mol
Exact Mass528.14
IUPAC Name1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCC1CCN(Cc2cccs2)CC1.I
InChIInChI=1S/C22H32N4OS.HI/c1-3-23-22(24-15-18-6-8-20(27-2)9-7-18)25-16-19-10-12-26(13-11-19)17-21-5-4-14-28-21;/h4-9,14,19H,3,10-13,15-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyVXYATUWFRWEOKX-UHFFFAOYSA-N
XLogP4.34
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 54.34
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-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]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-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111250268
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111250269
4-[[[ethylamino-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111874855
2-(cyclopropylmethyl)-1-ethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111869881
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111893703
1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111258407
2-benzyl-1-ethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 110952686
1-ethyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955764
N-tert-butyl-2-[[ethylamino-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide
CID 111384281
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111671835
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111593669
1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111781787

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide (CID 111181534) is 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)cc1)NCC1CCN(Cc2cccs2)CC1.I.
What is the InChIKey of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is VXYATUWFRWEOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS.HI/c1-3-23-22(24-15-18-6-8-20(27-2)9-7-18)25-16-19-10-12-26(13-11-19)17-21-5-4-14-28-21;/h4-9,14,19H,3,10-13,15-17H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 528.50 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111181534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).